2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid

C18H14N4O4 — CID 91900818

IUPAC2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-15-8-9-19-18(22-15)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyMMELOQRIEQIYEP-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.36
Rot. Bonds6

About 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid

2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 91900818) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID91900818
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-15-8-9-19-18(22-15)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyMMELOQRIEQIYEP-UHFFFAOYSA-N
XLogP3.36
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702147
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid (CID 91900818) is 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1.
What is the InChIKey of 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is MMELOQRIEQIYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-15-8-9-19-18(22-15)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22).
What are the key properties of 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid?
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91900818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).