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

C12H14N2O3 — CID 58230522

IUPAC3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2=NCC(O)CN2)c1
InChIInChI=1S/C12H14N2O3/c15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(16)17/h1-4,10,15H,5-7H2,(H,13,14)(H,16,17)
InChIKeyANGLRYBDENBAEE-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.29
Rot. Bonds3

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

3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid (PubChem CID 58230522) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid
PubChem CID58230522
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2=NCC(O)CN2)c1
InChIInChI=1S/C12H14N2O3/c15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(16)17/h1-4,10,15H,5-7H2,(H,13,14)(H,16,17)
InChIKeyANGLRYBDENBAEE-UHFFFAOYSA-N
XLogP0.29
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid (CID 58230522) is 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(CC2=NCC(O)CN2)c1.
What is the InChIKey of 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid?
The InChIKey is ANGLRYBDENBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(16)17/h1-4,10,15H,5-7H2,(H,13,14)(H,16,17).
What are the key properties of 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid?
3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 58230522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).