2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C18H14Cl2N4O2 — CID 113194960

IUPAC2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C18H14Cl2N4O2/c1-10-21-15(23-13-7-3-2-5-11(13)18(25)26)9-16(22-10)24-14-8-4-6-12(19)17(14)20/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYSNJDENYKSVQNL-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.28
Rot. Bonds5

About 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194960) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194960
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C18H14Cl2N4O2/c1-10-21-15(23-13-7-3-2-5-11(13)18(25)26)9-16(22-10)24-14-8-4-6-12(19)17(14)20/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYSNJDENYKSVQNL-UHFFFAOYSA-N
XLogP5.28
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876944
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883
5-chloro-2-(2,3-dichloroanilino)pyridine-4-carboxylic acid
CID 114919169
N-cyclopropyl-6-(2,3-dichloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109361144
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867819
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194862
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194960) is 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)cc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YSNJDENYKSVQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c1-10-21-15(23-13-7-3-2-5-11(13)18(25)26)9-16(22-10)24-14-8-4-6-12(19)17(14)20/h2-9H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 389.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).