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

C7H3ClF3N3O2 — CID 178041457

IUPAC5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Cl)c2C(C(F)(F)F)O1
InChIInChI=1S/C7H3ClF3N3O2/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)
InChIKeyBNRLLZKIGITTTC-UHFFFAOYSA-N
MW253.57 g/mol
LogP2.30
Rot. Bonds

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

5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041457) has the molecular formula C7H3ClF3N3O2 and a molecular weight of 253.57 g/mol. Its IUPAC name is 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041457
Molecular FormulaC7H3ClF3N3O2
Molecular Weight253.57 g/mol
Exact Mass252.99
IUPAC Name5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(Cl)c2C(C(F)(F)F)O1
InChIInChI=1S/C7H3ClF3N3O2/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)
InChIKeyBNRLLZKIGITTTC-UHFFFAOYSA-N
XLogP2.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
CID 178041445
tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxyethyl)pyrimidin-4-yl]carbamate
CID 178041693
(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
tert-butyl N-[6-chloro-5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
CID 178041778
(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-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
tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
CID 178043242
(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 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041457) is 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(Cl)c2C(C(F)(F)F)O1.
What is the InChIKey of 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is BNRLLZKIGITTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3N3O2/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).
What are the key properties of 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 253.57 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).