2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C10H12F3N3O2 — CID 136967823

IUPAC2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-4-8-15-7-3-14-2-1-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyCTIJHQZKIGXXCK-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.49
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136967823) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136967823
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-4-8-15-7-3-14-2-1-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyCTIJHQZKIGXXCK-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

Analyze 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-4-OL
CID 135610100
3-[3-(2,2,2-Trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483587
3-[2-(2,2,2-Trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483902
7-(Ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866126
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
2-(pentafluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136228145
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136842553
5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136852734
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
5-ethyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890412
4-ethyl-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890424
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136890508

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136967823) is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CTIJHQZKIGXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-4-8-15-7-3-14-2-1-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-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-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136967823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).