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

C11H14F3N3O2 — CID 103483902

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCOCC(F)(F)F)CNCC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-3-17-7-16-9-5-15-2-1-8(9)10(17)18/h7,15H,1-6H2
InChIKeyRMMBHYLXQOALMW-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.47
Rot. Bonds4

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

3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483902) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483902
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCOCC(F)(F)F)CNCC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-3-17-7-16-9-5-15-2-1-8(9)10(17)18/h7,15H,1-6H2
InChIKeyRMMBHYLXQOALMW-UHFFFAOYSA-N
XLogP0.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-Trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83895445
3-[3-(2,2,2-Trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483587
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103483905
7-(Ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866126
2-amino-7-[(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136052444
7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136100565
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136842553
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136890512
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136967823
7-[(2,2,3,3-tetrafluoropropoxy)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136988484
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137013000
7-(2-propoxypropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136112902

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483902) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1CCOCC(F)(F)F)CNCC2.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RMMBHYLXQOALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-4-3-17-7-16-9-5-15-2-1-8(9)10(17)18/h7,15H,1-6H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 277.25 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).