2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid

C18H16N4O2 — CID 113195056

IUPAC2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cccc(Nc2cc(Nc3ccccc3C(=O)O)ncn2)c1
InChIInChI=1S/C18H16N4O2/c1-12-5-4-6-13(9-12)21-16-10-17(20-11-19-16)22-15-8-3-2-7-14(15)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyPSINPUIRZRTJQE-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.97
Rot. Bonds5

About 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113195056) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113195056
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cccc(Nc2cc(Nc3ccccc3C(=O)O)ncn2)c1
InChIInChI=1S/C18H16N4O2/c1-12-5-4-6-13(9-12)21-16-10-17(20-11-19-16)22-15-8-3-2-7-14(15)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyPSINPUIRZRTJQE-UHFFFAOYSA-N
XLogP3.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
4-N-(2-bromophenyl)-6-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112864909
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
6-N-(3-methylphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112864906
N-[3-[[6-(2,5-dimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865208

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113195056) is 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cccc(Nc2cc(Nc3ccccc3C(=O)O)ncn2)c1.
What is the InChIKey of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PSINPUIRZRTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-5-4-6-13(9-12)21-16-10-17(20-11-19-16)22-15-8-3-2-7-14(15)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113195056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).