4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid

C17H14N4O2 — CID 10402880

IUPAC4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyLDLZPHLSVKGFSC-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.29
Rot. Bonds4

About 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid

4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 10402880) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID10402880
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyLDLZPHLSVKGFSC-UHFFFAOYSA-N
XLogP3.29
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (CID 10402880) is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is LDLZPHLSVKGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 10402880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).