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

C8H6BrF2N3O2 — CID 178041526

IUPAC(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)[C@@H]1OC(=O)Nc2ncnc(Br)c21
InChIInChI=1S/C8H6BrF2N3O2/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-/m1/s1
InChIKeyPDJXILCHOGRRSZ-SCSAIBSYSA-N
MW294.06 g/mol
LogP2.50
Rot. Bonds1

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

(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041526) has the molecular formula C8H6BrF2N3O2 and a molecular weight of 294.06 g/mol. Its IUPAC name is (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041526
Molecular FormulaC8H6BrF2N3O2
Molecular Weight294.06 g/mol
Exact Mass292.96
IUPAC Name(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(F)(F)[C@@H]1OC(=O)Nc2ncnc(Br)c21
InChIInChI=1S/C8H6BrF2N3O2/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-/m1/s1
InChIKeyPDJXILCHOGRRSZ-SCSAIBSYSA-N
XLogP2.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
5-Chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041999
(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042075
(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042079
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043255
4-Ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154024927
5-Chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041470
(4R)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041764
5-Chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042018
(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042263

Frequently Asked Questions

What is the IUPAC name of (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041526) is (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC(F)(F)[C@@H]1OC(=O)Nc2ncnc(Br)c21.
What is the InChIKey of (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is PDJXILCHOGRRSZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H6BrF2N3O2/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-/m1/s1.
What are the key properties of (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 294.06 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).