N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide

C25H38N6O — CID 45488618

IUPACN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCCC2C)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H38N6O/c1-19(2)16-27-23-22(24(32)28-17-21-11-5-4-6-12-21)18-29-25(30-23)26-13-9-15-31-14-8-7-10-20(31)3/h4-6,11-12,18-20H,7-10,13-17H2,1-3H3,(H,28,32)(H2,26,27,29,30)
InChIKeyKTCWYDMMEIBDJO-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.15
Rot. Bonds11

About N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide

N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488618) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488618
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC NameN-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCCC2C)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H38N6O/c1-19(2)16-27-23-22(24(32)28-17-21-11-5-4-6-12-21)18-29-25(30-23)26-13-9-15-31-14-8-7-10-20(31)3/h4-6,11-12,18-20H,7-10,13-17H2,1-3H3,(H,28,32)(H2,26,27,29,30)
InChIKeyKTCWYDMMEIBDJO-UHFFFAOYSA-N
XLogP4.15
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Prt-060318
CID 11493841
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
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-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide (CID 45488618) is N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide is CC(C)CNc1nc(NCCCN2CCCCC2C)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is KTCWYDMMEIBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-19(2)16-27-23-22(24(32)28-17-21-11-5-4-6-12-21)18-29-25(30-23)26-13-9-15-31-14-8-7-10-20(31)3/h4-6,11-12,18-20H,7-10,13-17H2,1-3H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).