3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid

C19H17N3O3 — CID 73295143

IUPAC3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1
InChIInChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyFBYCVMLHCSVEGU-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.90
Rot. Bonds5

About 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid

3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid (PubChem CID 73295143) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
PubChem CID73295143
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1
InChIInChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyFBYCVMLHCSVEGU-UHFFFAOYSA-N
XLogP3.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The IUPAC name of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid (CID 73295143) is 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The canonical SMILES for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid is COc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1.
What is the InChIKey of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The InChIKey is FBYCVMLHCSVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid is sourced from PubChem (CID 73295143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).