4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C22H22ClN3O5 — CID 70116430

IUPAC4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCN(C(=O)N1C(=O)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C22H22ClN3O5/c1-4-25(16-8-10-17(31-3)11-9-16)22(30)26-19(14-6-5-7-15(23)12-14)18(20(27)28)13(2)24-21(26)29/h5-12,19H,4H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyUMVQWEZWNYIGRE-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.42
Rot. Bonds5

About 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 70116430) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID70116430
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCN(C(=O)N1C(=O)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C22H22ClN3O5/c1-4-25(16-8-10-17(31-3)11-9-16)22(30)26-19(14-6-5-7-15(23)12-14)18(20(27)28)13(2)24-21(26)29/h5-12,19H,4H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyUMVQWEZWNYIGRE-UHFFFAOYSA-N
XLogP4.42
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Related Compounds

3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22570164
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077752
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608
4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949276
4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077762
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077757
4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077777
benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20758916
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 70116430) is 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CCN(C(=O)N1C(=O)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1)c1ccc(OC)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is UMVQWEZWNYIGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-4-25(16-8-10-17(31-3)11-9-16)22(30)26-19(14-6-5-7-15(23)12-14)18(20(27)28)13(2)24-21(26)29/h5-12,19H,4H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 443.89 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 70116430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).