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

C11H14F3N3O2 — CID 136842553

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-2-9-16-8-5-15-3-1-7(8)10(18)17-9/h15H,1-6H2,(H,16,17,18)
InChIKeyJNCKNVAWSIQVNN-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.54
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136842553) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136842553
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-2-9-16-8-5-15-3-1-7(8)10(18)17-9/h15H,1-6H2,(H,16,17,18)
InChIKeyJNCKNVAWSIQVNN-UHFFFAOYSA-N
XLogP0.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-4-OL
CID 135610100
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
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-Propyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866006
7-Ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
7-(Ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866126
2-(pentafluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136228145
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136842551

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136842553) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JNCKNVAWSIQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-2-9-16-8-5-15-3-1-7(8)10(18)17-9/h15H,1-6H2,(H,16,17,18).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 277.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136842553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).