benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H28ClN3O5 — CID 20758916

IUPACbenzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOc1ccccc1CCNC(=O)N1C(=O)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C29H28ClN3O5/c1-19-25(27(34)38-18-20-9-4-3-5-10-20)26(22-12-8-13-23(30)17-22)33(29(36)32-19)28(35)31-16-15-21-11-6-7-14-24(21)37-2/h3-14,17,26H,15-16,18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZFPCFHPNKMYXGB-UHFFFAOYSA-N
MW534.01 g/mol
LogP5.38
Rot. Bonds8

About benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20758916) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID20758916
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Namebenzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOc1ccccc1CCNC(=O)N1C(=O)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C29H28ClN3O5/c1-19-25(27(34)38-18-20-9-4-3-5-10-20)26(22-12-8-13-23(30)17-22)33(29(36)32-19)28(35)31-16-15-21-11-6-7-14-24(21)37-2/h3-14,17,26H,15-16,18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZFPCFHPNKMYXGB-UHFFFAOYSA-N
XLogP5.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-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-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846779
(4-methylphenyl)methyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645278
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
(2-methoxyphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 118694399
benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830020
(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
CID 20758920
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20758916) is benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COc1ccccc1CCNC(=O)N1C(=O)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(Cl)c1.
What is the InChIKey of benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZFPCFHPNKMYXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-19-25(27(34)38-18-20-9-4-3-5-10-20)26(22-12-8-13-23(30)17-22)33(29(36)32-19)28(35)31-16-15-21-11-6-7-14-24(21)37-2/h3-14,17,26H,15-16,18H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 534.01 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20758916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).