4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C14H18F3N3O — CID 103477264

IUPAC4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)COCc1nc2c(c(C3CCC3)n1)CNCC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)8-21-7-12-19-11-4-5-18-6-10(11)13(20-12)9-2-1-3-9/h9,18H,1-8H2
InChIKeyOYRDFXQJOHTJDJ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.47
Rot. Bonds4

About 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 103477264) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID103477264
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)COCc1nc2c(c(C3CCC3)n1)CNCC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)8-21-7-12-19-11-4-5-18-6-10(11)13(20-12)9-2-1-3-9/h9,18H,1-8H2
InChIKeyOYRDFXQJOHTJDJ-UHFFFAOYSA-N
XLogP2.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 103477264) is 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is FC(F)(F)COCc1nc2c(c(C3CCC3)n1)CNCC2.
What is the InChIKey of 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is OYRDFXQJOHTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)8-21-7-12-19-11-4-5-18-6-10(11)13(20-12)9-2-1-3-9/h9,18H,1-8H2.
What are the key properties of 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 301.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 103477264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).