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

C14H15N3O4 — CID 25210477

IUPAC4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid
SMILESNC1=NC(=O)C(CCCc2ccc(C(=O)O)cc2)C(=O)N1
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/h4-7,10H,1-3H2,(H,20,21)(H3,15,16,17,18,19)
InChIKeyOSBZPDUUNSGRPW-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.29
Rot. Bonds5

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

4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid (PubChem CID 25210477) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid
PubChem CID25210477
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid
SMILESNC1=NC(=O)C(CCCc2ccc(C(=O)O)cc2)C(=O)N1
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/h4-7,10H,1-3H2,(H,20,21)(H3,15,16,17,18,19)
InChIKeyOSBZPDUUNSGRPW-UHFFFAOYSA-N
XLogP0.29
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid (CID 25210477) is 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid is NC1=NC(=O)C(CCCc2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
The InChIKey is OSBZPDUUNSGRPW-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/h4-7,10H,1-3H2,(H,20,21)(H3,15,16,17,18,19).
What are the key properties of 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid?
4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propyl]benzoic acid is sourced from PubChem (CID 25210477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).