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

C7H3F3IN3O2 — CID 178042079

IUPAC(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(I)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C7H3F3IN3O2/c8-7(9,10)3-2-4(11)12-1-13-5(2)14-6(15)16-3/h1,3H,(H,12,13,14,15)/t3-/m1/s1
InChIKeyCLUQGTVJTPCFEO-GSVOUGTGSA-N
MW345.02 g/mol
LogP2.25
Rot. Bonds

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

(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178042079) has the molecular formula C7H3F3IN3O2 and a molecular weight of 345.02 g/mol. Its IUPAC name is (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178042079
Molecular FormulaC7H3F3IN3O2
Molecular Weight345.02 g/mol
Exact Mass344.92
IUPAC Name(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(I)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C7H3F3IN3O2/c8-7(9,10)3-2-4(11)12-1-13-5(2)14-6(15)16-3/h1,3H,(H,12,13,14,15)/t3-/m1/s1
InChIKeyCLUQGTVJTPCFEO-GSVOUGTGSA-N
XLogP2.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.02
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
(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
5-Chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041999
(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-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-Methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 152726157
(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 (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178042079) is (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(I)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is CLUQGTVJTPCFEO-GSVOUGTGSA-N. The full InChI is InChI=1S/C7H3F3IN3O2/c8-7(9,10)3-2-4(11)12-1-13-5(2)14-6(15)16-3/h1,3H,(H,12,13,14,15)/t3-/m1/s1.
What are the key properties of (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 345.02 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).