4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide

C24H21ClN8O4 — CID 168759166

IUPAC4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1
InChIInChI=1S/C24H21ClN8O4/c1-13-19(22(34)26-10-14-11-27-32(2)12-14)20(15-6-3-4-7-16(15)25)30-23(28-13)31-24-29-17-8-5-9-18(33(35)36)21(17)37-24/h3-9,11-12,20H,10H2,1-2H3,(H,26,34)(H2,28,29,30,31)
InChIKeyGQCDAYFSRIMOMI-UHFFFAOYSA-N
MW520.94 g/mol
LogP3.83
Rot. Bonds6

About 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide

4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 168759166) has the molecular formula C24H21ClN8O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID168759166
Molecular FormulaC24H21ClN8O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC Name4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1
InChIInChI=1S/C24H21ClN8O4/c1-13-19(22(34)26-10-14-11-27-32(2)12-14)20(15-6-3-4-7-16(15)25)30-23(28-13)31-24-29-17-8-5-9-18(33(35)36)21(17)37-24/h3-9,11-12,20H,10H2,1-2H3,(H,26,34)(H2,28,29,30,31)
InChIKeyGQCDAYFSRIMOMI-UHFFFAOYSA-N
XLogP3.83
TPSA152.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide (CID 168759166) is 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1.
What is the InChIKey of 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GQCDAYFSRIMOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O4/c1-13-19(22(34)26-10-14-11-27-32(2)12-14)20(15-6-3-4-7-16(15)25)30-23(28-13)31-24-29-17-8-5-9-18(33(35)36)21(17)37-24/h3-9,11-12,20H,10H2,1-2H3,(H,26,34)(H2,28,29,30,31).
What are the key properties of 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 520.94 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 168759166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).