2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C10H11F3N2O2 — CID 136982249

IUPAC2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-14-7-2-4-17-5-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyVYGCJUXIXDEYMK-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.34
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136982249) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136982249
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-14-7-2-4-17-5-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyVYGCJUXIXDEYMK-UHFFFAOYSA-N
XLogP1.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[(2,2-Difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
CID 136935456
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-(2,2,2-Trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696335
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-(3,3-Difluorocyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137010989

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136982249) is 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CCC(F)(F)F)nc2c1COCC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is VYGCJUXIXDEYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-14-7-2-4-17-5-6(7)9(16)15-8/h1-5H2,(H,14,15,16).
What are the key properties of 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 248.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136982249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).