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

C8H6ClF2N3O2 — CID 178041724

IUPAC(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)[C@H]1OC(=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)/t4-/m0/s1
InChIKeyVIFRVICFGVFZKR-BYPYZUCNSA-N
MW249.60 g/mol
LogP2.39
Rot. Bonds1

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

(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041724) has the molecular formula C8H6ClF2N3O2 and a molecular weight of 249.60 g/mol. Its IUPAC name is (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041724
Molecular FormulaC8H6ClF2N3O2
Molecular Weight249.60 g/mol
Exact Mass249.01
IUPAC Name(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)[C@H]1OC(=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)/t4-/m0/s1
InChIKeyVIFRVICFGVFZKR-BYPYZUCNSA-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

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

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Related Compounds

(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
(4R)-4-(1,1-difluoroethyl)-5-[4-(1-hydroxycyclopropyl)-6-piperazin-1-yl-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041836
(4R)-4-(1,1-difluoroethyl)-5-[6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042270
(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509
[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid
CID 178042182
ethane;4-(1-fluoro-1-phosphanylpropyl)-5-methyl-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041947
(4R)-5-[4-(1,1-difluoroethyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042363
(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041775
(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042327
(5S)-4-bromo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042663
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663225
5-(2-sulfanylpropan-2-yl)-1,3-oxazolidine-2,4-dione
CID 167083528

Frequently Asked Questions

What is the IUPAC name of (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041724) is (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC(F)(F)[C@H]1OC(=O)Nc2ncnc(Cl)c21.
What is the InChIKey of (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is VIFRVICFGVFZKR-BYPYZUCNSA-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)/t4-/m0/s1.
What are the key properties of (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-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 (4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).