2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide

C22H28ClN5O — CID 138377296

IUPAC2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H28ClN5O/c23-17-8-6-16(7-9-17)13-25-22-26-14-19(21(29)27-18-10-11-18)20(28-22)24-12-15-4-2-1-3-5-15/h6-9,14-15,18H,1-5,10-13H2,(H,27,29)(H2,24,25,26,28)
InChIKeyPORLKCLSKQTYFG-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.63
Rot. Bonds8

About 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide

2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide (PubChem CID 138377296) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide
PubChem CID138377296
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H28ClN5O/c23-17-8-6-16(7-9-17)13-25-22-26-14-19(21(29)27-18-10-11-18)20(28-22)24-12-15-4-2-1-3-5-15/h6-9,14-15,18H,1-5,10-13H2,(H,27,29)(H2,24,25,26,28)
InChIKeyPORLKCLSKQTYFG-UHFFFAOYSA-N
XLogP4.63
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-Cyclohexylamino-6-(2,6-dichlorophenyl)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327872
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379
2-(3-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(4-chlorobenzyl)amide
CID 10478467
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211
4-chloro-N-((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027411
3,5-dichloro-N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)benzamide
CID 45485063
(2-(4-Chlorophenylamino)pyrimidin-5-yl)(3-methylpiperidin-1-yl)methanone
CID 46226043
(S)-2-chloro-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886506

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide (CID 138377296) is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide is O=C(NC1CC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is PORLKCLSKQTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c23-17-8-6-16(7-9-17)13-25-22-26-14-19(21(29)27-18-10-11-18)20(28-22)24-12-15-4-2-1-3-5-15/h6-9,14-15,18H,1-5,10-13H2,(H,27,29)(H2,24,25,26,28).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide?
2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 138377296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).