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

C7H3BrF3N3O2 — CID 178042075

IUPAC(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Br)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C7H3BrF3N3O2/c8-4-2-3(7(9,10)11)16-6(15)14-5(2)13-1-12-4/h1,3H,(H,12,13,14,15)/t3-/m1/s1
InChIKeyQOBDLWNCRYZWNW-GSVOUGTGSA-N
MW298.02 g/mol
LogP2.40
Rot. Bonds

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

(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178042075) has the molecular formula C7H3BrF3N3O2 and a molecular weight of 298.02 g/mol. Its IUPAC name is (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178042075
Molecular FormulaC7H3BrF3N3O2
Molecular Weight298.02 g/mol
Exact Mass296.94
IUPAC Name(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Br)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C7H3BrF3N3O2/c8-4-2-3(7(9,10)11)16-6(15)14-5(2)13-1-12-4/h1,3H,(H,12,13,14,15)/t3-/m1/s1
InChIKeyQOBDLWNCRYZWNW-GSVOUGTGSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.02
LogP ≤ 52.40
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-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042079
(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043255

Frequently Asked Questions

What is the IUPAC name of (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178042075) is (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(Br)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is QOBDLWNCRYZWNW-GSVOUGTGSA-N. The full InChI is InChI=1S/C7H3BrF3N3O2/c8-4-2-3(7(9,10)11)16-6(15)14-5(2)13-1-12-4/h1,3H,(H,12,13,14,15)/t3-/m1/s1.
What are the key properties of (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 298.02 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-bromo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).