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

C30H30N2O5 — CID 23657768

IUPACbenzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C30H30N2O5/c1-21-27(29(34)37-20-22-10-5-3-6-11-22)28(31-30(35)32(21)19-9-14-26(33)36-2)25-17-15-24(16-18-25)23-12-7-4-8-13-23/h3-8,10-13,15-18,28H,9,14,19-20H2,1-2H3,(H,31,35)
InChIKeyVMPZNYMDLPXNPQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.39
Rot. Bonds9

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

benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 23657768) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID23657768
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Namebenzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C30H30N2O5/c1-21-27(29(34)37-20-22-10-5-3-6-11-22)28(31-30(35)32(21)19-9-14-26(33)36-2)25-17-15-24(16-18-25)23-12-7-4-8-13-23/h3-8,10-13,15-18,28H,9,14,19-20H2,1-2H3,(H,31,35)
InChIKeyVMPZNYMDLPXNPQ-UHFFFAOYSA-N
XLogP5.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 155515593
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461596
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
4-[6-(2,3-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461693
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71768457
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 23657768) is benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VMPZNYMDLPXNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-21-27(29(34)37-20-22-10-5-3-6-11-22)28(31-30(35)32(21)19-9-14-26(33)36-2)25-17-15-24(16-18-25)23-12-7-4-8-13-23/h3-8,10-13,15-18,28H,9,14,19-20H2,1-2H3,(H,31,35).
What are the key properties of benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 23657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).