N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide

C30H31N5O — CID 45488788

IUPACN-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCC(c2ccccc2)c2ccccc2)nc1NC1CC1
InChIInChI=1S/C30H31N5O/c36-29(32-20-22-10-4-1-5-11-22)27-21-33-30(35-28(27)34-25-16-17-25)31-19-18-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,21,25-26H,16-20H2,(H,32,36)(H2,31,33,34,35)
InChIKeyWJOQEDZNHJIXHQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.61
Rot. Bonds11

About N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide

N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488788) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488788
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC NameN-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCC(c2ccccc2)c2ccccc2)nc1NC1CC1
InChIInChI=1S/C30H31N5O/c36-29(32-20-22-10-4-1-5-11-22)27-21-33-30(35-28(27)34-25-16-17-25)31-19-18-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,21,25-26H,16-20H2,(H,32,36)(H2,31,33,34,35)
InChIKeyWJOQEDZNHJIXHQ-UHFFFAOYSA-N
XLogP5.61
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)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
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Acy-738
CID 57381425
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
CID 91844718
2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 155908704
2-cyano-N-[(2R)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 25071954
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide (CID 45488788) is N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(NCCC(c2ccccc2)c2ccccc2)nc1NC1CC1.
What is the InChIKey of N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is WJOQEDZNHJIXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c36-29(32-20-22-10-4-1-5-11-22)27-21-33-30(35-28(27)34-25-16-17-25)31-19-18-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,21,25-26H,16-20H2,(H,32,36)(H2,31,33,34,35).
What are the key properties of N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).