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

C11H13N3O3 — CID 21306719

IUPAC3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCCCN2)c1
InChIInChI=1S/C11H13N3O3/c15-9-5-7(10(16)17)4-8(6-9)14-11-12-2-1-3-13-11/h4-6,15H,1-3H2,(H,16,17)(H2,12,13,14)
InChIKeyDFESFPBXTVRQDP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.85
Rot. Bonds2

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

3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid (PubChem CID 21306719) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
PubChem CID21306719
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCCCN2)c1
InChIInChI=1S/C11H13N3O3/c15-9-5-7(10(16)17)4-8(6-9)14-11-12-2-1-3-13-11/h4-6,15H,1-3H2,(H,16,17)(H2,12,13,14)
InChIKeyDFESFPBXTVRQDP-UHFFFAOYSA-N
XLogP0.85
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid?
The IUPAC name of 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid (CID 21306719) is 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid is O=C(O)c1cc(O)cc(NC2=NCCCN2)c1.
What is the InChIKey of 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid?
The InChIKey is DFESFPBXTVRQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-9-5-7(10(16)17)4-8(6-9)14-11-12-2-1-3-13-11/h4-6,15H,1-3H2,(H,16,17)(H2,12,13,14).
What are the key properties of 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid?
3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid is sourced from PubChem (CID 21306719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).