1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine

C18H18ClN7 — CID 161419822

IUPAC1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine
SMILESCc1cc(Nc2ccncc2)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C18H18ClN7/c1-11-9-14(3-4-15(11)19)24-17(20)26-18-22-12(2)10-16(25-18)23-13-5-7-21-8-6-13/h3-10H,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyIAWYKNFFAPHOMV-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine

1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine (PubChem CID 161419822) has the molecular formula C18H18ClN7 and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine
PubChem CID161419822
Molecular FormulaC18H18ClN7
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine
SMILESCc1cc(Nc2ccncc2)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C18H18ClN7/c1-11-9-14(3-4-15(11)19)24-17(20)26-18-22-12(2)10-16(25-18)23-13-5-7-21-8-6-13/h3-10H,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyIAWYKNFFAPHOMV-UHFFFAOYSA-N
XLogP3.94
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine
CID 122489224
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
CID 122461503
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
CID 161285929
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
(4-chloro-3-methylphenyl)thiourea
CID 88635123
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
CID 171152064
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-methoxy-4-phenylphenyl)guanidine
CID 11537543
1,2-bis(3-chloro-4-methylphenyl)guanidine
CID 45277877
6-methyl-4-N-phenyl-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117083923

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine (CID 161419822) is 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine is Cc1cc(Nc2ccncc2)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine?
The InChIKey is IAWYKNFFAPHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7/c1-11-9-14(3-4-15(11)19)24-17(20)26-18-22-12(2)10-16(25-18)23-13-5-7-21-8-6-13/h3-10H,1-2H3,(H4,20,21,22,23,24,25,26).
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine?
1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine has a molecular weight of 367.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]guanidine is sourced from PubChem (CID 161419822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).