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CAS 1204408-17-2 2-methyl-5-(prop-2-yn-1-yl)pyrimidine-4,6-diol, 97%(HPLC) molecular structure lightbox
CAS RN: 1204408-17-2

2-methyl-5-(prop-2-yn-1-yl)pyrimidine-4,6-diol, 97%(HPLC)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926714
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1204408-17-2 / 4-hydroxy-2-methyl-5-prop-2-ynyl-1H-pyrimidin-6-one

2-Methyl-5-prop-2-yn-1-ylpyrimidine-4,6-diol | SCHEMBL1680927 | SCHEMBL17837017

Standard CAS: 1204408-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204408-17-2
Multi CAS
No
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
SMILES
CC1=NC(=C(C(=O)N1)CC#C)O
InChI
InChI=1S/C8H8N2O2/c1-3-4-6-7(11)9-5(2)10-8(6)12/h1H,4H2,2H3,(H2,9,10,11,12)
InChIKey
KWTNOGYWMFMTJP-UHFFFAOYSA-N
Synonyms
2-Methyl-5-prop-2-yn-1-ylpyrimidine-4,6-diol SCHEMBL1680927 SCHEMBL17837017 KWTNOGYWMFMTJP-UHFFFAOYSA-N 2-methyl-5-(prop-2-yn-1-yl)pyrimidine-4,6-diol

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.8
TPSA
65.98

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.3
Consensus LogP
-0.13
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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