2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

C18H14ClF4N5O — CID 170095250

IUPAC2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CCOc3cnc(Cl)nc32)cc1F
InChIInChI=1S/C18H14ClF4N5O/c1-27-9-14(18(21,22)23)25-15(27)11-3-2-10(6-12(11)20)8-28-4-5-29-13-7-24-17(19)26-16(13)28/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyZIYKWTBRVAPATF-UHFFFAOYSA-N
MW427.79 g/mol
LogP4.09
Rot. Bonds3

About 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (PubChem CID 170095250) has the molecular formula C18H14ClF4N5O and a molecular weight of 427.79 g/mol. Its IUPAC name is 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
PubChem CID170095250
Molecular FormulaC18H14ClF4N5O
Molecular Weight427.79 g/mol
Exact Mass427.08
IUPAC Name2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CCOc3cnc(Cl)nc32)cc1F
InChIInChI=1S/C18H14ClF4N5O/c1-27-9-14(18(21,22)23)25-15(27)11-3-2-10(6-12(11)20)8-28-4-5-29-13-7-24-17(19)26-16(13)28/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyZIYKWTBRVAPATF-UHFFFAOYSA-N
XLogP4.09
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The IUPAC name of 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (CID 170095250) is 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.
What is the SMILES notation for 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The canonical SMILES for 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2CCOc3cnc(Cl)nc32)cc1F.
What is the InChIKey of 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The InChIKey is ZIYKWTBRVAPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N5O/c1-27-9-14(18(21,22)23)25-15(27)11-3-2-10(6-12(11)20)8-28-4-5-29-13-7-24-17(19)26-16(13)28/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine has a molecular weight of 427.79 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 170095250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).