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

C24H23N3O5 — CID 5461595

IUPAC4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C24H23N3O5/c1-16-21(23(30)32-15-18-6-3-2-4-7-18)22(19-11-9-17(14-25)10-12-19)26-24(31)27(16)13-5-8-20(28)29/h2-4,6-7,9-12,22H,5,8,13,15H2,1H3,(H,26,31)(H,28,29)
InChIKeyAJIGSEOKYICOJL-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.51
Rot. Bonds8

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

4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461595) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461595
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C24H23N3O5/c1-16-21(23(30)32-15-18-6-3-2-4-7-18)22(19-11-9-17(14-25)10-12-19)26-24(31)27(16)13-5-8-20(28)29/h2-4,6-7,9-12,22H,5,8,13,15H2,1H3,(H,26,31)(H,28,29)
InChIKeyAJIGSEOKYICOJL-UHFFFAOYSA-N
XLogP3.51
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391291
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398338
Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2918332
6-(6-Cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
CID 5459618
6-[6-(4-Tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid
CID 5459619
Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 5459621
Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 5459622
4-[6-(4-Bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461541

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461595) is 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is AJIGSEOKYICOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16-21(23(30)32-15-18-6-3-2-4-7-18)22(19-11-9-17(14-25)10-12-19)26-24(31)27(16)13-5-8-20(28)29/h2-4,6-7,9-12,22H,5,8,13,15H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 433.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).