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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Related Compounds

4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 59138887
2-chloro-4-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 86659277
5-bromo-4-tert-butyl-6-chloro-2-(3-fluorophenyl)pyrimidine
CID 66293992
4-tert-butyl-6-chloro-2-(3-fluorophenyl)-5-iodopyrimidine
CID 66294824
4,8-dichloro-2-(3-fluorophenyl)-6-methylquinazoline
CID 114590868
5-chloro-4H-benzo[h][1,4]benzoxazin-3-one
CID 121012100
2,4-bis(3-fluorophenyl)-6-methyl-1,3,5-triazine
CID 134472353
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51114680
4,6-dichloro-5-(3-fluorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidine
CID 79431922
6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one
CID 89306224
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637

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).