7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H18F3N3O — CID 135865544

IUPAC7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CC=CCC1)C2
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)14-19-12-9-21(7-6-11(12)13(22)20-14)8-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,19,20,22)
InChIKeyZIQWTFGEBDVMBM-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.50
Rot. Bonds2

About 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865544) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865544
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CC=CCC1)C2
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)14-19-12-9-21(7-6-11(12)13(22)20-14)8-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,19,20,22)
InChIKeyZIQWTFGEBDVMBM-UHFFFAOYSA-N
XLogP2.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.50
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 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865544) is 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CC=CCC1)C2.
What is the InChIKey of 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZIQWTFGEBDVMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)14-19-12-9-21(7-6-11(12)13(22)20-14)8-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,19,20,22).
What are the key properties of 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 313.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).