2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H10ClFN2O2 — CID 136696441

IUPAC2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(Cl)c2)nc2c1COCC2
InChIInChI=1S/C13H10ClFN2O2/c14-8-3-7(4-9(15)5-8)12-16-11-1-2-19-6-10(11)13(18)17-12/h3-5H,1-2,6H2,(H,16,17,18)
InChIKeyAJBVWPKZQJVFIS-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.30
Rot. Bonds1

About 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696441) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696441
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(Cl)c2)nc2c1COCC2
InChIInChI=1S/C13H10ClFN2O2/c14-8-3-7(4-9(15)5-8)12-16-11-1-2-19-6-10(11)13(18)17-12/h3-5H,1-2,6H2,(H,16,17,18)
InChIKeyAJBVWPKZQJVFIS-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696441) is 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(F)cc(Cl)c2)nc2c1COCC2.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is AJBVWPKZQJVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-8-3-7(4-9(15)5-8)12-16-11-1-2-19-6-10(11)13(18)17-12/h3-5H,1-2,6H2,(H,16,17,18).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 280.69 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).