N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine

C17H22ClN5 — CID 44530798

IUPACN-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCN(C)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5/c1-13-12-16(23-9-3-8-22(2)10-11-23)21-17(19-13)20-15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXPCMFMBIOXJPKV-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.32
Rot. Bonds3

About N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine

N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (PubChem CID 44530798) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
PubChem CID44530798
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC NameN-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCN(C)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5/c1-13-12-16(23-9-3-8-22(2)10-11-23)21-17(19-13)20-15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXPCMFMBIOXJPKV-UHFFFAOYSA-N
XLogP3.32
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (CID 44530798) is N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is Cc1cc(N2CCCN(C)CC2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The InChIKey is XPCMFMBIOXJPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-13-12-16(23-9-3-8-22(2)10-11-23)21-17(19-13)20-15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine has a molecular weight of 331.85 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 44530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).