N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C21H27ClN6O — CID 47001299

IUPACN-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H27ClN6O/c1-16-23-19(26-8-3-2-4-9-26)15-20(24-16)27-10-12-28(13-11-27)21(29)25-18-7-5-6-17(22)14-18/h5-7,14-15H,2-4,8-13H2,1H3,(H,25,29)
InChIKeyZBOCLKZODPCHFK-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.78
Rot. Bonds3

About N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 47001299) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID47001299
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H27ClN6O/c1-16-23-19(26-8-3-2-4-9-26)15-20(24-16)27-10-12-28(13-11-27)21(29)25-18-7-5-6-17(22)14-18/h5-7,14-15H,2-4,8-13H2,1H3,(H,25,29)
InChIKeyZBOCLKZODPCHFK-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-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
N-(3-chlorophenyl)-4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800271
N-(3-chlorophenyl)-4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802773
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
N-(2-methylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001194
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(3-chlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868516
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 47001299) is N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is ZBOCLKZODPCHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-16-23-19(26-8-3-2-4-9-26)15-20(24-16)27-10-12-28(13-11-27)21(29)25-18-7-5-6-17(22)14-18/h5-7,14-15H,2-4,8-13H2,1H3,(H,25,29).
What are the key properties of N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-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-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 47001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).