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CAS 1400764-31-9 4-MethylpyriMidine-2-carboxaMidine hydrochloride molecular structure lightbox
CAS RN: 1400764-31-9

4-MethylpyriMidine-2-carboxaMidine hydrochloride

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251212 100mg In stock Shanghai Inquiry
Batchno.20260112 1g In stock Shanghai Inquiry
Batchno.20260202 250mg In stock Shanghai Inquiry
Batchno.20250725 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1400764-31-9
  • Purity/Analytical Methods: >99.0%
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1400764-31-9 / 4-methylpyrimidine-2-carboximidamide;hydrochloride

Standard CAS: 1400764-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400764-31-9
Multi CAS
No
Molecular Formula
C6H9ClN4
Molecular Weight
172.610000
Exact Mass
172.051574
SMILES
CC1=NC(=NC=C1)C(=N)N.Cl
InChI
InChI=1S/C6H8N4.ClH/c1-4-2-3-9-6(10-4)5(7)8;/h2-3H,1H3,(H3,7,8);1H
InChIKey
BKCLWGGAHPAYHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.03
TPSA
75.65

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-3.42

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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