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

C18H22F3N3O — CID 135860817

IUPAC6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C18H22F3N3O/c1-11(2)13-5-3-12(4-6-13)9-24-8-7-15-14(10-24)16(25)23-17(22-15)18(19,20)21/h3,13H,1,4-10H2,2H3,(H,22,23,25)
InChIKeyARRLVNXMANVFNI-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.45
Rot. Bonds3

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

6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860817) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860817
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C18H22F3N3O/c1-11(2)13-5-3-12(4-6-13)9-24-8-7-15-14(10-24)16(25)23-17(22-15)18(19,20)21/h3,13H,1,4-10H2,2H3,(H,22,23,25)
InChIKeyARRLVNXMANVFNI-UHFFFAOYSA-N
XLogP3.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(Trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861934
7-(Cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865544
7-(Cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865787
2-(Trifluoromethyl)-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917230
6-(Cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918827
6-(Cyclohexylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707124
2-Methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860813
2-Methyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860814
2-Propan-2-yl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860815
2-Tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860816
6-[(4-Prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860819

Frequently Asked Questions

What is the IUPAC name of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860817) is 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C=C(C)C1CC=C(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ARRLVNXMANVFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-11(2)13-5-3-12(4-6-13)9-24-8-7-15-14(10-24)16(25)23-17(22-15)18(19,20)21/h3,13H,1,4-10H2,2H3,(H,22,23,25).
What are the key properties of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-prop-1-en-2-ylcyclohexen-1-yl)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 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).