N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide

C24H31N5O2 — CID 118521945

IUPACN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccn1
InChIInChI=1S/C24H31N5O2/c30-23(27-20-7-2-1-3-8-20)19-10-14-29(15-11-19)17-18-6-4-9-21(16-18)28-24(31)22-25-12-5-13-26-22/h4-6,9,12-13,16,19-20H,1-3,7-8,10-11,14-15,17H2,(H,27,30)(H,28,31)
InChIKeyFVJOSHJAIBZGMU-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.39
Rot. Bonds6

About N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide

N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide (PubChem CID 118521945) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide
PubChem CID118521945
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccn1
InChIInChI=1S/C24H31N5O2/c30-23(27-20-7-2-1-3-8-20)19-10-14-29(15-11-19)17-18-6-4-9-21(16-18)28-24(31)22-25-12-5-13-26-22/h4-6,9,12-13,16,19-20H,1-3,7-8,10-11,14-15,17H2,(H,27,30)(H,28,31)
InChIKeyFVJOSHJAIBZGMU-UHFFFAOYSA-N
XLogP3.39
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Prt-060318
CID 11493841
C-1368
CID 9549303
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
2,4-Disubstituted Pyrimidine 3d
CID 5329429
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 16
CID 5330343
Pyrido[2,3-d]pyrimidin-7-one 25
CID 5330352
(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide
CID 42609700

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide (CID 118521945) is N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide is O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccn1.
What is the InChIKey of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is FVJOSHJAIBZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-23(27-20-7-2-1-3-8-20)19-10-14-29(15-11-19)17-18-6-4-9-21(16-18)28-24(31)22-25-12-5-13-26-22/h4-6,9,12-13,16,19-20H,1-3,7-8,10-11,14-15,17H2,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide?
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 118521945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).