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

C20H18N4O3 — CID 108807939

IUPAC2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-12-11-13(2)22-20(21-12)23-15-9-7-14(8-10-15)18(25)24-17-6-4-3-5-16(17)19(26)27/h3-11H,1-2H3,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyVFILXKMSHVMYEL-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.79
Rot. Bonds5

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

2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid (PubChem CID 108807939) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
PubChem CID108807939
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-12-11-13(2)22-20(21-12)23-15-9-7-14(8-10-15)18(25)24-17-6-4-3-5-16(17)19(26)27/h3-11H,1-2H3,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyVFILXKMSHVMYEL-UHFFFAOYSA-N
XLogP3.79
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796630
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
N-(2,6-difluorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796553
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid (CID 108807939) is 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid?
The InChIKey is VFILXKMSHVMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-11-13(2)22-20(21-12)23-15-9-7-14(8-10-15)18(25)24-17-6-4-3-5-16(17)19(26)27/h3-11H,1-2H3,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid?
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 108807939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).