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

C22H30ClN5O — CID 138377297

IUPAC2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide
SMILESCCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H30ClN5O/c1-2-12-24-21(29)19-15-27-22(26-14-17-8-10-18(23)11-9-17)28-20(19)25-13-16-6-4-3-5-7-16/h8-11,15-16H,2-7,12-14H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyDDEMVEWNGPZQSN-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.87
Rot. Bonds9

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

2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide (PubChem CID 138377297) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide
PubChem CID138377297
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide
SMILESCCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H30ClN5O/c1-2-12-24-21(29)19-15-27-22(26-14-17-8-10-18(23)11-9-17)28-20(19)25-13-16-6-4-3-5-7-16/h8-11,15-16H,2-7,12-14H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyDDEMVEWNGPZQSN-UHFFFAOYSA-N
XLogP4.87
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.87
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
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
2-amino-6-(2,6-dichlorophenyl)-8-isobutyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328628
2-(butylamino)-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327871
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
4-chloro-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
CID 24686092
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide (CID 138377297) is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide is CCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide?
The InChIKey is DDEMVEWNGPZQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-2-12-24-21(29)19-15-27-22(26-14-17-8-10-18(23)11-9-17)28-20(19)25-13-16-6-4-3-5-7-16/h8-11,15-16H,2-7,12-14H2,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide?
2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)-N-propylpyrimidine-5-carboxamide has a molecular weight of 415.97 g/mol, XLogP of 4.87, 9 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-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 138377297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).