5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C8H6ClF2N3O2 — CID 178041999

IUPAC5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)C1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C8H6ClF2N3O2/c1-8(10,11)4-3-5(9)12-2-13-6(3)14-7(15)16-4/h2,4H,1H3,(H,12,13,14,15)
InChIKeyVIFRVICFGVFZKR-UHFFFAOYSA-N
MW249.60 g/mol
LogP2.39
Rot. Bonds1

About 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041999) has the molecular formula C8H6ClF2N3O2 and a molecular weight of 249.60 g/mol. Its IUPAC name is 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041999
Molecular FormulaC8H6ClF2N3O2
Molecular Weight249.60 g/mol
Exact Mass249.01
IUPAC Name5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)C1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C8H6ClF2N3O2/c1-8(10,11)4-3-5(9)12-2-13-6(3)14-7(15)16-4/h2,4H,1H3,(H,12,13,14,15)
InChIKeyVIFRVICFGVFZKR-UHFFFAOYSA-N
XLogP2.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
CID 178041415
5-Chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041457
(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041526
(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
(4R)-5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041820
(4R)-5-chloro-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042036
(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042079
tert-butyl N-[5-(2,2-difluoro-1-hydroxypropyl)-6-methylchloranuidylpyrimidin-4-yl]carbamate
CID 178042122
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
4-Ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154024927
(S)-5-Chloro-4-methyl-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 154663211
(4R)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663245

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041999) is 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC(F)(F)C1OC(=O)Nc2ncnc(Cl)c21.
What is the InChIKey of 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is VIFRVICFGVFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2N3O2/c1-8(10,11)4-3-5(9)12-2-13-6(3)14-7(15)16-4/h2,4H,1H3,(H,12,13,14,15).
What are the key properties of 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 249.60 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).