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

C11H14F3N3O2 — CID 135866126

IUPAC7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-19-6-17-4-3-7-8(5-17)15-10(11(12,13)14)16-9(7)18/h2-6H2,1H3,(H,15,16,18)
InChIKeyPBBNXJNLVSWYAN-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.14
Rot. Bonds3

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

7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866126) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866126
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-19-6-17-4-3-7-8(5-17)15-10(11(12,13)14)16-9(7)18/h2-6H2,1H3,(H,15,16,18)
InChIKeyPBBNXJNLVSWYAN-UHFFFAOYSA-N
XLogP1.14
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866126) is 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PBBNXJNLVSWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-19-6-17-4-3-7-8(5-17)15-10(11(12,13)14)16-9(7)18/h2-6H2,1H3,(H,15,16,18).
What are the key properties of 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 277.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).