3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid

C12H14N2O2 — CID 58230508

IUPAC3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2=NCCCN2)c1
InChIInChI=1S/C12H14N2O2/c15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16)
InChIKeyJFVVSTZPTWAHOY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.32
Rot. Bonds3

About 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid

3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid (PubChem CID 58230508) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
PubChem CID58230508
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2=NCCCN2)c1
InChIInChI=1S/C12H14N2O2/c15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16)
InChIKeyJFVVSTZPTWAHOY-UHFFFAOYSA-N
XLogP1.32
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid (CID 58230508) is 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The canonical SMILES for 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid is O=C(O)c1cccc(CC2=NCCCN2)c1.
What is the InChIKey of 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The InChIKey is JFVVSTZPTWAHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid is sourced from PubChem (CID 58230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).