2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H24F3N3O — CID 135861934

IUPAC2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C18H24F3N3O/c1-11-5-4-7-17(2,3)13(11)10-24-8-6-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h4-10H2,1-3H3,(H,22,23,25)
InChIKeyQKBPPXWDVBTPPO-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.67
Rot. Bonds2

About 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861934) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861934
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C18H24F3N3O/c1-11-5-4-7-17(2,3)13(11)10-24-8-6-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h4-10H2,1-3H3,(H,22,23,25)
InChIKeyQKBPPXWDVBTPPO-UHFFFAOYSA-N
XLogP3.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861934) is 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)C(C)(C)CCC1.
What is the InChIKey of 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QKBPPXWDVBTPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-11-5-4-7-17(2,3)13(11)10-24-8-6-14-12(9-24)15(25)23-16(22-14)18(19,20)21/h4-10H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 355.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).