3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid

C25H28N6O4 — CID 42603279

IUPAC3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESCN(C)CCNc1cc(C(=O)Nc2ccccc2C(=O)NCCC(=O)O)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28N6O4/c1-31(2)15-14-26-21-16-20(28-23(30-21)17-8-4-3-5-9-17)25(35)29-19-11-7-6-10-18(19)24(34)27-13-12-22(32)33/h3-11,16H,12-15H2,1-2H3,(H,27,34)(H,29,35)(H,32,33)(H,26,28,30)
InChIKeyYUXHAODWJCTSLQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.57
Rot. Bonds11

About 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid

3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid (PubChem CID 42603279) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid
PubChem CID42603279
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESCN(C)CCNc1cc(C(=O)Nc2ccccc2C(=O)NCCC(=O)O)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28N6O4/c1-31(2)15-14-26-21-16-20(28-23(30-21)17-8-4-3-5-9-17)25(35)29-19-11-7-6-10-18(19)24(34)27-13-12-22(32)33/h3-11,16H,12-15H2,1-2H3,(H,27,34)(H,29,35)(H,32,33)(H,26,28,30)
InChIKeyYUXHAODWJCTSLQ-UHFFFAOYSA-N
XLogP2.57
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic 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

6-[2-(dimethylamino)ethylamino]-N-[2-(2-methylpropanoyl)phenyl]-2-phenylpyrimidine-4-carboxamide
CID 70794750
6-[2-(dimethylamino)ethylamino]-N-(2-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853624
6-[2-(dimethylamino)ethylamino]-2-phenyl-N-(2-phenylphenyl)pyrimidine-4-carboxamide
CID 42603313
6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-(1,3,4-thiadiazol-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58148597
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853650
N-[2-(dimethylamino)ethyl]-6-(2-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853682
6-[3-(dimethylamino)propylamino]-N-(4-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853744
6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide
CID 58148638
6-[3-(dimethylamino)propylamino]-2-phenyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 112852103
6-(butylamino)-N-(2-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112852260
N-tert-butyl-6-[3-(dimethylamino)propylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853731

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid (CID 42603279) is 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid is CN(C)CCNc1cc(C(=O)Nc2ccccc2C(=O)NCCC(=O)O)nc(-c2ccccc2)n1.
What is the InChIKey of 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is YUXHAODWJCTSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-31(2)15-14-26-21-16-20(28-23(30-21)17-8-4-3-5-9-17)25(35)29-19-11-7-6-10-18(19)24(34)27-13-12-22(32)33/h3-11,16H,12-15H2,1-2H3,(H,27,34)(H,29,35)(H,32,33)(H,26,28,30).
What are the key properties of 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid?
3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 476.54 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 42603279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).