7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one

C14H9ClN2O3 — CID 60706530

IUPAC7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3cc(Cl)ncn3)ccc12
InChIInChI=1S/C14H9ClN2O3/c1-8-4-14(18)20-11-5-9(2-3-10(8)11)19-13-6-12(15)16-7-17-13/h2-7H,1H3
InChIKeyILXZHWHBIFHTDF-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.34
Rot. Bonds2

About 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one

7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one (PubChem CID 60706530) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one
PubChem CID60706530
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3cc(Cl)ncn3)ccc12
InChIInChI=1S/C14H9ClN2O3/c1-8-4-14(18)20-11-5-9(2-3-10(8)11)19-13-6-12(15)16-7-17-13/h2-7H,1H3
InChIKeyILXZHWHBIFHTDF-UHFFFAOYSA-N
XLogP3.34
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one?
The IUPAC name of 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one (CID 60706530) is 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one?
The canonical SMILES for 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Oc3cc(Cl)ncn3)ccc12.
What is the InChIKey of 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one?
The InChIKey is ILXZHWHBIFHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-8-4-14(18)20-11-5-9(2-3-10(8)11)19-13-6-12(15)16-7-17-13/h2-7H,1H3.
What are the key properties of 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one?
7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one has a molecular weight of 288.69 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloropyrimidin-4-yl)oxy-4-methylchromen-2-one is sourced from PubChem (CID 60706530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).