4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol

C21H28N4O — CID 135273479

IUPAC4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
SMILES[H]/N=C/c1cc(C)c(C2CCC(C)(O)CC2)cc1Nc1cc(C)nc(C)n1
InChIInChI=1S/C21H28N4O/c1-13-9-17(12-22)19(25-20-10-14(2)23-15(3)24-20)11-18(13)16-5-7-21(4,26)8-6-16/h9-12,16,22,26H,5-8H2,1-4H3,(H,23,24,25)/b22-12+
InChIKeyQVYHTGXWZOMHOQ-WSDLNYQXSA-N
MW352.48 g/mol
LogP4.55
Rot. Bonds4

About 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol

4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol (PubChem CID 135273479) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
PubChem CID135273479
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
SMILES[H]/N=C/c1cc(C)c(C2CCC(C)(O)CC2)cc1Nc1cc(C)nc(C)n1
InChIInChI=1S/C21H28N4O/c1-13-9-17(12-22)19(25-20-10-14(2)23-15(3)24-20)11-18(13)16-5-7-21(4,26)8-6-16/h9-12,16,22,26H,5-8H2,1-4H3,(H,23,24,25)/b22-12+
InChIKeyQVYHTGXWZOMHOQ-WSDLNYQXSA-N
XLogP4.55
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
CID 145234188
N-(2-methanimidoyl-4-methyl-5-piperidin-4-ylphenyl)-2-methoxy-6-morpholin-4-ylpyrimidin-4-amine;methanol
CID 145234182
1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
CID 155469076
N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 135278572
[4-[6-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 135278541
N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
CID 135273877
N-(5-cyclobutyl-2-methanimidoylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 138550142
tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate
CID 135278565
1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one
CID 155469044
4-N-[5-(3-fluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-methoxypyrimidine-4,6-diamine
CID 155468926
N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine
CID 145234342
N-(2-fluorophenyl)-2,6-dimethylpyrimidin-4-amine
CID 16876812

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol (CID 135273479) is 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol is [H]/N=C/c1cc(C)c(C2CCC(C)(O)CC2)cc1Nc1cc(C)nc(C)n1.
What is the InChIKey of 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol?
The InChIKey is QVYHTGXWZOMHOQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H28N4O/c1-13-9-17(12-22)19(25-20-10-14(2)23-15(3)24-20)11-18(13)16-5-7-21(4,26)8-6-16/h9-12,16,22,26H,5-8H2,1-4H3,(H,23,24,25)/b22-12+.
What are the key properties of 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol?
4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol has a molecular weight of 352.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 135273479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).