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

C12H16F3N3O2 — CID 103483587

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCCOCC(F)(F)F)CNCC2
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)7-20-5-1-4-18-8-17-10-6-16-3-2-9(10)11(18)19/h8,16H,1-7H2
InChIKeyPDRQCHBAEVJNTE-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.86
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483587) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483587
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCCOCC(F)(F)F)CNCC2
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)7-20-5-1-4-18-8-17-10-6-16-3-2-9(10)11(18)19/h8,16H,1-7H2
InChIKeyPDRQCHBAEVJNTE-UHFFFAOYSA-N
XLogP0.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483587) is 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1CCCOCC(F)(F)F)CNCC2.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PDRQCHBAEVJNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)7-20-5-1-4-18-8-17-10-6-16-3-2-9(10)11(18)19/h8,16H,1-7H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 291.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).