benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C32H34N2O5 — CID 5459621

IUPACbenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C32H34N2O5/c1-23-29(31(36)39-22-24-12-6-3-7-13-24)30(27-19-17-26(18-20-27)25-14-8-4-9-15-25)33-32(37)34(23)21-11-5-10-16-28(35)38-2/h3-4,6-9,12-15,17-20,30H,5,10-11,16,21-22H2,1-2H3,(H,33,37)
InChIKeyCFTKGTACQNABQW-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.17
Rot. Bonds11

About benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459621) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459621
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Namebenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C32H34N2O5/c1-23-29(31(36)39-22-24-12-6-3-7-13-24)30(27-19-17-26(18-20-27)25-14-8-4-9-15-25)33-32(37)34(23)21-11-5-10-16-28(35)38-2/h3-4,6-9,12-15,17-20,30H,5,10-11,16,21-22H2,1-2H3,(H,33,37)
InChIKeyCFTKGTACQNABQW-UHFFFAOYSA-N
XLogP6.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate 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

Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
6-[4-Methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid
CID 5461634
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-o-tolyl-4-p-tolyl-piperidin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10651636
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
4-(3,4-Difluoro-phenyl)-3-[3-(4-methoxy-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626610
3-[3-(4-Acetoxy-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10769621
Stk364061
CID 2847047
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398338
Cyclohexyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836907
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5459621) is benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CFTKGTACQNABQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-23-29(31(36)39-22-24-12-6-3-7-13-24)30(27-19-17-26(18-20-27)25-14-8-4-9-15-25)33-32(37)34(23)21-11-5-10-16-28(35)38-2/h3-4,6-9,12-15,17-20,30H,5,10-11,16,21-22H2,1-2H3,(H,33,37).
What are the key properties of benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).