6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid

C19H19N3O4 — CID 175414550

IUPAC6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CN(c2ccc(C)cc2)C(c2ccncc2)N1
InChIInChI=1S/C19H19N3O4/c1-12-3-5-14(6-4-12)22-11-15(18(23)24)16(19(25)26-2)21-17(22)13-7-9-20-10-8-13/h3-10,17,21H,11H2,1-2H3,(H,23,24)
InChIKeyKZDUESLUGZCXLE-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.01
Rot. Bonds4

About 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid

6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 175414550) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID175414550
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CN(c2ccc(C)cc2)C(c2ccncc2)N1
InChIInChI=1S/C19H19N3O4/c1-12-3-5-14(6-4-12)22-11-15(18(23)24)16(19(25)26-2)21-17(22)13-7-9-20-10-8-13/h3-10,17,21H,11H2,1-2H3,(H,23,24)
InChIKeyKZDUESLUGZCXLE-UHFFFAOYSA-N
XLogP2.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920750
methyl 1-(4-methylphenyl)pyrazole-3-carboxylate
CID 14129279
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 102462053
methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
CID 96999470
methyl 6-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
CID 94808535
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
acetic acid;iron;tris(4-methylpyridine);hydrate
CID 44661385
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
methyl 2-methyl-7-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837854

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid (CID 175414550) is 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid is COC(=O)C1=C(C(=O)O)CN(c2ccc(C)cc2)C(c2ccncc2)N1.
What is the InChIKey of 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KZDUESLUGZCXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-3-5-14(6-4-12)22-11-15(18(23)24)16(19(25)26-2)21-17(22)13-7-9-20-10-8-13/h3-10,17,21H,11H2,1-2H3,(H,23,24).
What are the key properties of 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid?
6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-3-(4-methylphenyl)-2-pyridin-4-yl-2,4-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175414550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).