2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid

C19H16ClN3O4 — CID 70457649

IUPAC2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1C(C(=O)O)=C(c2cccc([N+](=O)[O-])c2)N=C(c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H16ClN3O4/c1-11-16(19(24)25)17(13-4-3-5-15(10-13)23(26)27)21-18(22(11)2)12-6-8-14(20)9-7-12/h3-11H,1-2H3,(H,24,25)
InChIKeyDDILDQAAOYJTSD-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid

2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 70457649) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid
PubChem CID70457649
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1C(C(=O)O)=C(c2cccc([N+](=O)[O-])c2)N=C(c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H16ClN3O4/c1-11-16(19(24)25)17(13-4-3-5-15(10-13)23(26)27)21-18(22(11)2)12-6-8-14(20)9-7-12/h3-11H,1-2H3,(H,24,25)
InChIKeyDDILDQAAOYJTSD-UHFFFAOYSA-N
XLogP3.82
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
CID 57114289
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
CID 154683142

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid (CID 70457649) is 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid is CC1C(C(=O)O)=C(c2cccc([N+](=O)[O-])c2)N=C(c2ccc(Cl)cc2)N1C.
What is the InChIKey of 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid?
The InChIKey is DDILDQAAOYJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-11-16(19(24)25)17(13-4-3-5-15(10-13)23(26)27)21-18(22(11)2)12-6-8-14(20)9-7-12/h3-11H,1-2H3,(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid?
2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 385.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70457649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).