ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C30H30ClN3O4 — CID 20758925

IUPACethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCC(c2ccccc2)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C30H30ClN3O4/c1-3-38-30(37)34-27(23-15-10-16-24(31)19-23)26(20(2)33-29(34)36)28(35)32-18-17-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19,25,27H,3,17-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyKURCRNJQVDOLLH-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.18
Rot. Bonds8

About ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 20758925) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID20758925
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Nameethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCC(c2ccccc2)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C30H30ClN3O4/c1-3-38-30(37)34-27(23-15-10-16-24(31)19-23)26(20(2)33-29(34)36)28(35)32-18-17-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19,25,27H,3,17-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyKURCRNJQVDOLLH-UHFFFAOYSA-N
XLogP6.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924
4-(3,5-dichlorophenyl)-N-(3,3-diphenylpropyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 20758893
ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
CID 20758920
benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20758916
2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
CID 23001192
2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
CID 23001148
6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
CID 69069480
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-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077762
4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 70116430
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 20758925) is ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCC(c2ccccc2)c2ccccc2)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is KURCRNJQVDOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-3-38-30(37)34-27(23-15-10-16-24(31)19-23)26(20(2)33-29(34)36)28(35)32-18-17-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19,25,27H,3,17-18H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 532.04 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 20758925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).