N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C21H27ClN6O — CID 56921239

IUPACN-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN6O/c1-16-5-6-17(13-18(16)22)25-21(29)28-11-9-27(10-12-28)20-14-19(23-15-24-20)26-7-3-2-4-8-26/h5-6,13-15H,2-4,7-12H2,1H3,(H,25,29)
InChIKeyIDBJDZYBXKFHPM-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.78
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 56921239) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID56921239
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN6O/c1-16-5-6-17(13-18(16)22)25-21(29)28-11-9-27(10-12-28)20-14-19(23-15-24-20)26-7-3-2-4-8-26/h5-6,13-15H,2-4,7-12H2,1H3,(H,25,29)
InChIKeyIDBJDZYBXKFHPM-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-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341881
N-(3-chloro-4-methylphenyl)-4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122333978
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122334859
N-(4-methylphenyl)-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001582
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(3-chloro-4-methylphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 50945027

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 56921239) is N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is IDBJDZYBXKFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-16-5-6-17(13-18(16)22)25-21(29)28-11-9-27(10-12-28)20-14-19(23-15-24-20)26-7-3-2-4-8-26/h5-6,13-15H,2-4,7-12H2,1H3,(H,25,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-(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-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 56921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).