6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H22F3N3O — CID 135861894

IUPAC6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)C2CC=C(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C18H22F3N3O/c1-17(2)11-4-3-10(13(17)7-11)8-24-6-5-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h3,11,13H,4-9H2,1-2H3,(H,22,23,25)
InChIKeyWUFSFIKZORCSOM-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.14
Rot. Bonds2

About 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861894) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861894
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)C2CC=C(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C18H22F3N3O/c1-17(2)11-4-3-10(13(17)7-11)8-24-6-5-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h3,11,13H,4-9H2,1-2H3,(H,22,23,25)
InChIKeyWUFSFIKZORCSOM-UHFFFAOYSA-N
XLogP3.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861894) is 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1(C)C2CC=C(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)C1C2.
What is the InChIKey of 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WUFSFIKZORCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-17(2)11-4-3-10(13(17)7-11)8-24-6-5-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h3,11,13H,4-9H2,1-2H3,(H,22,23,25).
What are the key properties of 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 353.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).