6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

C17H12F6N4O4 — CID 88562882

IUPAC6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCc1nc(-c2cc(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(OCC(F)(F)F)n2)no1
InChIInChI=1S/C17H12F6N4O4/c1-9-24-14(26-31-9)12-6-13(28)27(15(25-12)30-8-17(21,22)23)10-2-4-11(5-3-10)29-7-16(18,19)20/h2-6H,7-8H2,1H3
InChIKeyIGYXNDCBULJLRZ-UHFFFAOYSA-N
MW450.30 g/mol
LogP3.47
Rot. Bonds6

About 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (PubChem CID 88562882) has the molecular formula C17H12F6N4O4 and a molecular weight of 450.30 g/mol. Its IUPAC name is 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
PubChem CID88562882
Molecular FormulaC17H12F6N4O4
Molecular Weight450.30 g/mol
Exact Mass450.08
IUPAC Name6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCc1nc(-c2cc(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(OCC(F)(F)F)n2)no1
InChIInChI=1S/C17H12F6N4O4/c1-9-24-14(26-31-9)12-6-13(28)27(15(25-12)30-8-17(21,22)23)10-2-4-11(5-3-10)29-7-16(18,19)20/h2-6H,7-8H2,1H3
InChIKeyIGYXNDCBULJLRZ-UHFFFAOYSA-N
XLogP3.47
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 88562823
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 88562724
6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 162147171
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
N'-[(1Z)-1-[6-oxo-2-(2,2,2-trifluoroethoxy)-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]buta-1,3-dienyl]methanimidamide
CID 88562720
2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 59416201
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 86685360
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 134012347
6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 159127808
6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595479
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 59416299

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The IUPAC name of 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (CID 88562882) is 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is Cc1nc(-c2cc(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(OCC(F)(F)F)n2)no1.
What is the InChIKey of 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The InChIKey is IGYXNDCBULJLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O4/c1-9-24-14(26-31-9)12-6-13(28)27(15(25-12)30-8-17(21,22)23)10-2-4-11(5-3-10)29-7-16(18,19)20/h2-6H,7-8H2,1H3.
What are the key properties of 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one has a molecular weight of 450.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is sourced from PubChem (CID 88562882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).