[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate

C15H11N3O3 — CID 135999577

IUPAC[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccncc3c(=O)[nH]2)c1
InChIInChI=1S/C15H11N3O3/c1-9(19)21-11-4-2-3-10(7-11)14-17-13-5-6-16-8-12(13)15(20)18-14/h2-8H,1H3,(H,17,18,20)
InChIKeyAIAORDBEOBGHKD-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.91
Rot. Bonds2

About [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate

[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate (PubChem CID 135999577) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate
PubChem CID135999577
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccncc3c(=O)[nH]2)c1
InChIInChI=1S/C15H11N3O3/c1-9(19)21-11-4-2-3-10(7-11)14-17-13-5-6-16-8-12(13)15(20)18-14/h2-8H,1H3,(H,17,18,20)
InChIKeyAIAORDBEOBGHKD-UHFFFAOYSA-N
XLogP1.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate?
The IUPAC name of [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate (CID 135999577) is [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate is CC(=O)Oc1cccc(-c2nc3ccncc3c(=O)[nH]2)c1.
What is the InChIKey of [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate?
The InChIKey is AIAORDBEOBGHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-9(19)21-11-4-2-3-10(7-11)14-17-13-5-6-16-8-12(13)15(20)18-14/h2-8H,1H3,(H,17,18,20).
What are the key properties of [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate?
[3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate has a molecular weight of 281.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)phenyl] acetate is sourced from PubChem (CID 135999577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).