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

C19H16N4O3 — CID 164617139

IUPAC3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cnc(N)nc3)c2)cc1
InChIInChI=1S/C19H16N4O3/c1-11-2-4-12(5-3-11)17(24)23-16-7-13(6-14(8-16)18(25)26)15-9-21-19(20)22-10-15/h2-10H,1H3,(H,23,24)(H,25,26)(H2,20,21,22)
InChIKeyUUONAGKQXKYMFB-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.98
Rot. Bonds4

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

3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 164617139) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID164617139
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cnc(N)nc3)c2)cc1
InChIInChI=1S/C19H16N4O3/c1-11-2-4-12(5-3-11)17(24)23-16-7-13(6-14(8-16)18(25)26)15-9-21-19(20)22-10-15/h2-10H,1H3,(H,23,24)(H,25,26)(H2,20,21,22)
InChIKeyUUONAGKQXKYMFB-UHFFFAOYSA-N
XLogP2.98
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid (CID 164617139) is 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cnc(N)nc3)c2)cc1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is UUONAGKQXKYMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11-2-4-12(5-3-11)17(24)23-16-7-13(6-14(8-16)18(25)26)15-9-21-19(20)22-10-15/h2-10H,1H3,(H,23,24)(H,25,26)(H2,20,21,22).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 348.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 164617139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).