3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid

C15H15N3O2 — CID 57003182

IUPAC3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2[nH]ccc2C2=NCCCN2)c1
InChIInChI=1S/C15H15N3O2/c19-15(20)11-4-1-3-10(9-11)13-12(5-8-16-13)14-17-6-2-7-18-14/h1,3-5,8-9,16H,2,6-7H2,(H,17,18)(H,19,20)
InChIKeyGYWWLJJJRDBYCM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.12
Rot. Bonds3

About 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid

3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 57003182) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID57003182
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2[nH]ccc2C2=NCCCN2)c1
InChIInChI=1S/C15H15N3O2/c19-15(20)11-4-1-3-10(9-11)13-12(5-8-16-13)14-17-6-2-7-18-14/h1,3-5,8-9,16H,2,6-7H2,(H,17,18)(H,19,20)
InChIKeyGYWWLJJJRDBYCM-UHFFFAOYSA-N
XLogP2.12
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 57003182) is 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid is O=C(O)c1cccc(-c2[nH]ccc2C2=NCCCN2)c1.
What is the InChIKey of 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is GYWWLJJJRDBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-15(20)11-4-1-3-10(9-11)13-12(5-8-16-13)14-17-6-2-7-18-14/h1,3-5,8-9,16H,2,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 57003182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).