2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid

C27H24N4O3 — CID 108808375

IUPAC2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(Nc2cccc(C(=O)NC(Cc3ccccc3)C(=O)O)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C27H24N4O3/c1-18-28-23(20-11-6-3-7-12-20)17-25(29-18)30-22-14-8-13-21(16-22)26(32)31-24(27(33)34)15-19-9-4-2-5-10-19/h2-14,16-17,24H,15H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)
InChIKeyNTEPTPBPXVIPDA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.62
Rot. Bonds8

About 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid

2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 108808375) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID108808375
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(Nc2cccc(C(=O)NC(Cc3ccccc3)C(=O)O)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C27H24N4O3/c1-18-28-23(20-11-6-3-7-12-20)17-25(29-18)30-22-14-8-13-21(16-22)26(32)31-24(27(33)34)15-19-9-4-2-5-10-19/h2-14,16-17,24H,15H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)
InChIKeyNTEPTPBPXVIPDA-UHFFFAOYSA-N
XLogP4.62
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic 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

3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 108797154
4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
CID 108797173
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510
(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 164618237
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
N-(4-methoxyphenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797139
N-(3-formamidopropyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797262

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 108808375) is 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid is Cc1nc(Nc2cccc(C(=O)NC(Cc3ccccc3)C(=O)O)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NTEPTPBPXVIPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-28-23(20-11-6-3-7-12-20)17-25(29-18)30-22-14-8-13-21(16-22)26(32)31-24(27(33)34)15-19-9-4-2-5-10-19/h2-14,16-17,24H,15H2,1H3,(H,31,32)(H,33,34)(H,28,29,30).
What are the key properties of 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid?
2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 108808375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).