4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C12H7ClFN3O2 — CID 86671766

IUPAC4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1COc2c(Cl)nc(-c3cccc(F)c3)nc2N1
InChIInChI=1S/C12H7ClFN3O2/c13-10-9-12(15-8(18)5-19-9)17-11(16-10)6-2-1-3-7(14)4-6/h1-4H,5H2,(H,15,16,17,18)
InChIKeyJJDZFDARELDDFR-UHFFFAOYSA-N
MW279.66 g/mol
LogP2.27
Rot. Bonds1

About 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 86671766) has the molecular formula C12H7ClFN3O2 and a molecular weight of 279.66 g/mol. Its IUPAC name is 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID86671766
Molecular FormulaC12H7ClFN3O2
Molecular Weight279.66 g/mol
Exact Mass279.02
IUPAC Name4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1COc2c(Cl)nc(-c3cccc(F)c3)nc2N1
InChIInChI=1S/C12H7ClFN3O2/c13-10-9-12(15-8(18)5-19-9)17-11(16-10)6-2-1-3-7(14)4-6/h1-4H,5H2,(H,15,16,17,18)
InChIKeyJJDZFDARELDDFR-UHFFFAOYSA-N
XLogP2.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 86671766) is 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is O=C1COc2c(Cl)nc(-c3cccc(F)c3)nc2N1.
What is the InChIKey of 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is JJDZFDARELDDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2/c13-10-9-12(15-8(18)5-19-9)17-11(16-10)6-2-1-3-7(14)4-6/h1-4H,5H2,(H,15,16,17,18).
What are the key properties of 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 279.66 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluorophenyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 86671766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).