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

C7H4BrF2N3O2 — CID 178043255

IUPAC(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Br)c2[C@H](C(F)F)O1
InChIInChI=1S/C7H4BrF2N3O2/c8-4-2-3(5(9)10)15-7(14)13-6(2)12-1-11-4/h1,3,5H,(H,11,12,13,14)/t3-/m1/s1
InChIKeyCRZAABFKAISYJE-GSVOUGTGSA-N
MW280.03 g/mol
LogP2.11
Rot. Bonds1

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

(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178043255) has the molecular formula C7H4BrF2N3O2 and a molecular weight of 280.03 g/mol. Its IUPAC name is (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178043255
Molecular FormulaC7H4BrF2N3O2
Molecular Weight280.03 g/mol
Exact Mass278.95
IUPAC Name(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Br)c2[C@H](C(F)F)O1
InChIInChI=1S/C7H4BrF2N3O2/c8-4-2-3(5(9)10)15-7(14)13-6(2)12-1-11-4/h1,3,5H,(H,11,12,13,14)/t3-/m1/s1
InChIKeyCRZAABFKAISYJE-GSVOUGTGSA-N
XLogP2.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.03
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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-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
(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
5-Chloro-4-methyl-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 156693982

Frequently Asked Questions

What is the IUPAC name of (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178043255) is (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(Br)c2[C@H](C(F)F)O1.
What is the InChIKey of (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is CRZAABFKAISYJE-GSVOUGTGSA-N. The full InChI is InChI=1S/C7H4BrF2N3O2/c8-4-2-3(5(9)10)15-7(14)13-6(2)12-1-11-4/h1,3,5H,(H,11,12,13,14)/t3-/m1/s1.
What are the key properties of (4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 280.03 g/mol, XLogP of 2.11, 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-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178043255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).