7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione

C13H12F2N2O3 — CID 80519395

IUPAC7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
SMILESO=C1CC2COCCN2C(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O3/c14-8-1-2-11(10(15)5-8)17-12(18)6-9-7-20-4-3-16(9)13(17)19/h1-2,5,9H,3-4,6-7H2
InChIKeyNGGZNFFNNSVLIH-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.52
Rot. Bonds1

About 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione

7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione (PubChem CID 80519395) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
PubChem CID80519395
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
SMILESO=C1CC2COCCN2C(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O3/c14-8-1-2-11(10(15)5-8)17-12(18)6-9-7-20-4-3-16(9)13(17)19/h1-2,5,9H,3-4,6-7H2
InChIKeyNGGZNFFNNSVLIH-UHFFFAOYSA-N
XLogP1.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The IUPAC name of 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione (CID 80519395) is 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione.
What is the SMILES notation for 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The canonical SMILES for 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione is O=C1CC2COCCN2C(=O)N1c1ccc(F)cc1F.
What is the InChIKey of 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The InChIKey is NGGZNFFNNSVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-8-1-2-11(10(15)5-8)17-12(18)6-9-7-20-4-3-16(9)13(17)19/h1-2,5,9H,3-4,6-7H2.
What are the key properties of 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione has a molecular weight of 282.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione is sourced from PubChem (CID 80519395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).