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

C20H17N3O4 — CID 164628065

IUPAC3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCOc1ncc(-c2cc(NC(=O)c3ccc(C)cc3)cc(C(=O)O)c2)cn1
InChIInChI=1S/C20H17N3O4/c1-12-3-5-13(6-4-12)18(24)23-17-8-14(7-15(9-17)19(25)26)16-10-21-20(27-2)22-11-16/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyIOYNAVYKNQNLBB-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.41
Rot. Bonds5

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

3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 164628065) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID164628065
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCOc1ncc(-c2cc(NC(=O)c3ccc(C)cc3)cc(C(=O)O)c2)cn1
InChIInChI=1S/C20H17N3O4/c1-12-3-5-13(6-4-12)18(24)23-17-8-14(7-15(9-17)19(25)26)16-10-21-20(27-2)22-11-16/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyIOYNAVYKNQNLBB-UHFFFAOYSA-N
XLogP3.41
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid (CID 164628065) is 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid is COc1ncc(-c2cc(NC(=O)c3ccc(C)cc3)cc(C(=O)O)c2)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is IOYNAVYKNQNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-3-5-13(6-4-12)18(24)23-17-8-14(7-15(9-17)19(25)26)16-10-21-20(27-2)22-11-16/h3-11H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 164628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).