6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid

C29H36N2O5 — CID 5459619

IUPAC6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C29H36N2O5/c1-20-25(27(34)36-19-21-11-7-5-8-12-21)26(22-14-16-23(17-15-22)29(2,3)4)30-28(35)31(20)18-10-6-9-13-24(32)33/h5,7-8,11-12,14-17,26H,6,9-10,13,18-19H2,1-4H3,(H,30,35)(H,32,33)
InChIKeyMUGRIRJNICRSPF-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.71
Rot. Bonds10

About 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid

6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid (PubChem CID 5459619) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid
PubChem CID5459619
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C29H36N2O5/c1-20-25(27(34)36-19-21-11-7-5-8-12-21)26(22-14-16-23(17-15-22)29(2,3)4)30-28(35)31(20)18-10-6-9-13-24(32)33/h5,7-8,11-12,14-17,26H,6,9-10,13,18-19H2,1-4H3,(H,30,35)(H,32,33)
InChIKeyMUGRIRJNICRSPF-UHFFFAOYSA-N
XLogP5.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
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
Methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10721751
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
Pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-6-methyl-2-oxo-4-phenyl-, ethyl ester
CID 614956
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
Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2918332
Benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 5459610

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid?
The IUPAC name of 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid (CID 5459619) is 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O.
What is the InChIKey of 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid?
The InChIKey is MUGRIRJNICRSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-20-25(27(34)36-19-21-11-7-5-8-12-21)26(22-14-16-23(17-15-22)29(2,3)4)30-28(35)31(20)18-10-6-9-13-24(32)33/h5,7-8,11-12,14-17,26H,6,9-10,13,18-19H2,1-4H3,(H,30,35)(H,32,33).
What are the key properties of 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid?
6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid has a molecular weight of 492.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-tert-butylphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid is sourced from PubChem (CID 5459619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).