2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride

C19H17ClN4O4 — CID 13177456

IUPAC2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1.Cl
InChIInChI=1S/C19H16N4O4.ClH/c1-11-10-16(21-14-8-4-2-6-12(14)17(24)25)23-19(20-11)22-15-9-5-3-7-13(15)18(26)27;/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23);1H
InChIKeyPMYLAHBFKKADPW-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.09
Rot. Bonds6

About 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride

2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 13177456) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID13177456
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1.Cl
InChIInChI=1S/C19H16N4O4.ClH/c1-11-10-16(21-14-8-4-2-6-12(14)17(24)25)23-19(20-11)22-15-9-5-3-7-13(15)18(26)27;/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23);1H
InChIKeyPMYLAHBFKKADPW-UHFFFAOYSA-N
XLogP4.09
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride (CID 13177456) is 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride is Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1.Cl.
What is the InChIKey of 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The InChIKey is PMYLAHBFKKADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4.ClH/c1-11-10-16(21-14-8-4-2-6-12(14)17(24)25)23-19(20-11)22-15-9-5-3-7-13(15)18(26)27;/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23);1H.
What are the key properties of 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride?
2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 400.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-carboxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 13177456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).