N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide

C21H27ClN6O — CID 50947814

IUPACN-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCCCC2)nc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H27ClN6O/c1-16-15-19(26-9-5-2-6-10-26)25-20(23-16)27-11-13-28(14-12-27)21(29)24-18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,24,29)
InChIKeyVYHOVTJPJYTSGS-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.78
Rot. Bonds3

About N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide

N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 50947814) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID50947814
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCCCC2)nc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H27ClN6O/c1-16-15-19(26-9-5-2-6-10-26)25-20(23-16)27-11-13-28(14-12-27)21(29)24-18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,24,29)
InChIKeyVYHOVTJPJYTSGS-UHFFFAOYSA-N
XLogP3.78
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
N-(2-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50944895
N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50944903
N-(2-ethoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921511
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53047716
N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122333220
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
N-(3-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 22585362
N-(3,4-difluorophenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122332977

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide (CID 50947814) is N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide is Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1.
What is the InChIKey of N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is VYHOVTJPJYTSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-16-15-19(26-9-5-2-6-10-26)25-20(23-16)27-11-13-28(14-12-27)21(29)24-18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,24,29).
What are the key properties of N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).