2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid

C19H23ClN4O2 — CID 138377217

IUPAC2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C19H23ClN4O2/c20-15-8-6-14(7-9-15)11-22-19-23-12-16(18(25)26)17(24-19)21-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2,(H,25,26)(H2,21,22,23,24)
InChIKeyPLJWYAZPXKEMGN-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.43
Rot. Bonds7

About 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid

2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 138377217) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID138377217
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C19H23ClN4O2/c20-15-8-6-14(7-9-15)11-22-19-23-12-16(18(25)26)17(24-19)21-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2,(H,25,26)(H2,21,22,23,24)
InChIKeyPLJWYAZPXKEMGN-UHFFFAOYSA-N
XLogP4.43
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-5-pyrimidinecarboxylic acid
CID 6490695
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
2-[(1R,5S)-6-[(4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide
CID 49856931
2-[(4-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380750
2-[2-(4-chlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380976
N-[(4-chlorophenyl)methyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 16028125
2-[(4-chlorophenyl)methylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552782
3-[3-[[2-(Benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164612142
3-[3-[[5-(Benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372216
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide
CID 131954256
4-[3-(2-Carboxyethylcarbamothioylamino)propylamino]-2-(2-phenylethyl)pyrimidine-5-carboxylic acid
CID 164614931
4-[3-(2-Carboxyethylcarbamothioylamino)propylamino]-2-(2-chloroanilino)pyrimidine-5-carboxylic acid
CID 172445400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid (CID 138377217) is 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is PLJWYAZPXKEMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-15-8-6-14(7-9-15)11-22-19-23-12-16(18(25)26)17(24-19)21-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid?
2-[(4-chlorophenyl)methylamino]-4-(cyclohexylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 374.87 g/mol, XLogP of 4.43, 7 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)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 138377217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).