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CAS 100643-27-4 4-Pyrimidinol, 2,6-diamino- (9CI) molecular structure lightbox
CAS RN: 100643-27-4

4-Pyrimidinol, 2,6-diamino- (9CI)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250818 100g In stock Shanghai, Shandong Inquiry
Batchno.20260130 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260416 500g In stock Shanghai Inquiry
Batchno.20260320 5g In stock Shandong Inquiry
  • Product code: starshine_CAS100643-27-4
  • Purity/Analytical Methods: >99.0%
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100643-27-4 / 2,4-diamino-1H-pyrimidin-6-one

2,4-Diamino-6-hydroxypyrimidine | 2,6-diaminopyrimidin-4(3H)-one | 4(1H)-Pyrimidinone, 2,6-diamino-

Standard CAS: 100643-27-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100643-27-4
Multi CAS
Yes
Molecular Formula
C4H6N4O
Molecular Weight
126.120000
Exact Mass
126.054161
SMILES
C1=C(N=C(NC1=O)N)N
InChI
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
InChIKey
SWELIMKTDYHAOY-UHFFFAOYSA-N
Synonyms
2,4-Diamino-6-hydroxypyrimidine 2,6-diaminopyrimidin-4(3H)-one 4(1H)-Pyrimidinone, 2,6-diamino- 2,6-Diamino-1H-pyrimidin-4-one 2,6-Diamino-4-hydroxypyrimidine

Physical Properties

Melting Point
286 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
33.68
TPSA
97.79

LogP / Solubility

WLOGP
-1.07
MLOGP
-0.95
XLogP3
-1.8
Consensus LogP
-1.27
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.4
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard Irritant
Signal
Warning
GHS Hazard Statements
H400 (86.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (86.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P273, P391, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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