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

C17H20Cl2N4 — CID 112926760

IUPAC2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(Cl)cc2Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H20Cl2N4/c1-12-10-16(21-15-7-6-13(18)11-14(15)19)22-17(20-12)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22)
InChIKeyJYVNLWUUPPVQFL-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.22
Rot. Bonds3

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

2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine (PubChem CID 112926760) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine
PubChem CID112926760
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(Cl)cc2Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H20Cl2N4/c1-12-10-16(21-15-7-6-13(18)11-14(15)19)22-17(20-12)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22)
InChIKeyJYVNLWUUPPVQFL-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-(3-chloro-4-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910263
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidin-4-amine
CID 112926765
N-(4-chloro-2-methylphenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112926194
N-(5-chloro-2-methylphenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912329
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914107
N-(2-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910270
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-(2,3-dichlorophenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914114
2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112926722
N-(2-chlorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923923
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
6-methyl-2-(4-methylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)pyrimidin-4-amine
CID 112914123

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine (CID 112926760) is 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2ccc(Cl)cc2Cl)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is JYVNLWUUPPVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-12-10-16(21-15-7-6-13(18)11-14(15)19)22-17(20-12)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,22).
What are the key properties of 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine?
2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-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 2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112926760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).