4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine

C17H20Cl2N4 — CID 112926654

IUPAC4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N4/c1-12-10-16(23-8-4-2-3-5-9-23)22-17(20-12)21-13-6-7-14(18)15(19)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22)
InChIKeyZKNCSRTVUOWFSU-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.22
Rot. Bonds3

About 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine

4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine (PubChem CID 112926654) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
PubChem CID112926654
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N4/c1-12-10-16(23-8-4-2-3-5-9-23)22-17(20-12)21-13-6-7-14(18)15(19)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22)
InChIKeyZKNCSRTVUOWFSU-UHFFFAOYSA-N
XLogP5.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910130
N-(4-tert-butylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910070
N-(3-bromo-4-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909346
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913929
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
2-chloro-4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032340
4-(azepan-1-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112926580
N-(4-chloro-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909339
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine (CID 112926654) is 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine is Cc1cc(N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine?
The InChIKey is ZKNCSRTVUOWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-12-10-16(23-8-4-2-3-5-9-23)22-17(20-12)21-13-6-7-14(18)15(19)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22).
What are the key properties of 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine?
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine has a molecular weight of 351.28 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 112926654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).