4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C31H30N4O4 — CID 143314151

IUPAC4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(-c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)cc3)cn2)cc1C
InChIInChI=1S/C31H30N4O4/c1-20-8-15-27(16-21(20)2)34-31(39)35-30-32-18-26(19-33-30)23-11-13-24(14-12-23)28(36)17-25(29(37)38)10-9-22-6-4-3-5-7-22/h3-8,11-16,18-19,25H,9-10,17H2,1-2H3,(H,37,38)(H2,32,33,34,35,39)
InChIKeyGWOZRXQSHYFRBS-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.31
Rot. Bonds10

About 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314151) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314151
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(-c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)cc3)cn2)cc1C
InChIInChI=1S/C31H30N4O4/c1-20-8-15-27(16-21(20)2)34-31(39)35-30-32-18-26(19-33-30)23-11-13-24(14-12-23)28(36)17-25(29(37)38)10-9-22-6-4-3-5-7-22/h3-8,11-16,18-19,25H,9-10,17H2,1-2H3,(H,37,38)(H2,32,33,34,35,39)
InChIKeyGWOZRXQSHYFRBS-UHFFFAOYSA-N
XLogP6.31
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid 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

2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
CID 143314091
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
CID 70987733
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314151) is 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is Cc1ccc(NC(=O)Nc2ncc(-c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)cc3)cn2)cc1C.
What is the InChIKey of 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is GWOZRXQSHYFRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20-8-15-27(16-21(20)2)34-31(39)35-30-32-18-26(19-33-30)23-11-13-24(14-12-23)28(36)17-25(29(37)38)10-9-22-6-4-3-5-7-22/h3-8,11-16,18-19,25H,9-10,17H2,1-2H3,(H,37,38)(H2,32,33,34,35,39).
What are the key properties of 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 522.61 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).