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

C10H12F3N3O2 — CID 136627274

IUPAC2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-14-3-8-15-7-1-2-18-4-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyBQNXBMYNBJZTDD-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.49
Rot. Bonds3

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

2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627274) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627274
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-14-3-8-15-7-1-2-18-4-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyBQNXBMYNBJZTDD-UHFFFAOYSA-N
XLogP0.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627274) is 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCC(F)(F)F)nc2c1COCC2.
What is the InChIKey of 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BQNXBMYNBJZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c11-10(12,13)5-14-3-8-15-7-1-2-18-4-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17).
What are the key properties of 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 263.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).