3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid

C21H20N4O3 — CID 108807870

IUPAC3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3cc(C(=O)O)ccc3C)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-12-4-5-16(20(27)28)11-18(12)25-19(26)15-6-8-17(9-7-15)24-21-22-13(2)10-14(3)23-21/h4-11H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24)
InChIKeyIRTRMGLQTLPHRW-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.10
Rot. Bonds5

About 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid

3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid (PubChem CID 108807870) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
PubChem CID108807870
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3cc(C(=O)O)ccc3C)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-12-4-5-16(20(27)28)11-18(12)25-19(26)15-6-8-17(9-7-15)24-21-22-13(2)10-14(3)23-21/h4-11H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24)
InChIKeyIRTRMGLQTLPHRW-UHFFFAOYSA-N
XLogP4.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796630
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169
N-(5-acetamido-2-ethylphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796605
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
N-(2,6-difluorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796553

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid (CID 108807870) is 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3cc(C(=O)O)ccc3C)cc2)n1.
What is the InChIKey of 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid?
The InChIKey is IRTRMGLQTLPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-4-5-16(20(27)28)11-18(12)25-19(26)15-6-8-17(9-7-15)24-21-22-13(2)10-14(3)23-21/h4-11H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24).
What are the key properties of 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid?
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid has a molecular weight of 376.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 108807870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).