4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid

C23H24N2O5 — CID 5461589

IUPAC4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C23H24N2O5/c1-16-20(22(28)30-15-17-9-4-2-5-10-17)21(18-11-6-3-7-12-18)24-23(29)25(16)14-8-13-19(26)27/h2-7,9-12,21H,8,13-15H2,1H3,(H,24,29)(H,26,27)
InChIKeyPXSNBQUUNGATMF-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.64
Rot. Bonds8

About 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid

4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid (PubChem CID 5461589) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
PubChem CID5461589
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C23H24N2O5/c1-16-20(22(28)30-15-17-9-4-2-5-10-17)21(18-11-6-3-7-12-18)24-23(29)25(16)14-8-13-19(26)27/h2-7,9-12,21H,8,13-15H2,1H3,(H,24,29)(H,26,27)
InChIKeyPXSNBQUUNGATMF-UHFFFAOYSA-N
XLogP3.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid with MolForge

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Cyclohexylmethyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854758
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
6-[4-Methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid
CID 5461634
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
Stk364061
CID 2847047
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855431
6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 3-methyl-cyclohexyl ester
CID 3090718
Pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-6-methyl-2-oxo-4-phenyl-, ethyl ester
CID 614956
Ethyl 4-(3-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2882953

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid (CID 5461589) is 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCC(=O)O.
What is the InChIKey of 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The InChIKey is PXSNBQUUNGATMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-16-20(22(28)30-15-17-9-4-2-5-10-17)21(18-11-6-3-7-12-18)24-23(29)25(16)14-8-13-19(26)27/h2-7,9-12,21H,8,13-15H2,1H3,(H,24,29)(H,26,27).
What are the key properties of 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 5461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).