4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid

C14H15N3O4 — CID 3382960

IUPAC4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
SMILESNc1nc(O)c(CCCc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C14H15N3O4/c15-14-16-11(18)10(12(19)17-14)3-1-2-8-4-6-9(7-5-8)13(20)21/h4-7H,1-3H2,(H,20,21)(H4,15,16,17,18,19)
InChIKeyGBBVOAWLGQEGEW-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.93
Rot. Bonds5

About 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid

4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid (PubChem CID 3382960) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
PubChem CID3382960
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
SMILESNc1nc(O)c(CCCc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C14H15N3O4/c15-14-16-11(18)10(12(19)17-14)3-1-2-8-4-6-9(7-5-8)13(20)21/h4-7H,1-3H2,(H,20,21)(H4,15,16,17,18,19)
InChIKeyGBBVOAWLGQEGEW-UHFFFAOYSA-N
XLogP0.93
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid (CID 3382960) is 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid is Nc1nc(O)c(CCCc2ccc(C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The InChIKey is GBBVOAWLGQEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-14-16-11(18)10(12(19)17-14)3-1-2-8-4-6-9(7-5-8)13(20)21/h4-7H,1-3H2,(H,20,21)(H4,15,16,17,18,19).
What are the key properties of 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid is sourced from PubChem (CID 3382960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).