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

C15H20F3N3O — CID 135865787

IUPAC7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CCCCC1)C2
InChIInChI=1S/C15H20F3N3O/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/h10H,1-9H2,(H,19,20,22)
InChIKeyXKQRXOCKXCRXRL-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.73
Rot. Bonds2

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

7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865787) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865787
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CCCCC1)C2
InChIInChI=1S/C15H20F3N3O/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/h10H,1-9H2,(H,19,20,22)
InChIKeyXKQRXOCKXCRXRL-UHFFFAOYSA-N
XLogP2.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(Trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863946
7-(Cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865544
7-Propyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866006
7-Ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
7-Butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866046
7-(Cyclopentylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866086
7-(Cyclopropylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866106
7-(2-Methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866146
7-(3-Methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866166
6-(Cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918827
7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155959927

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865787) is 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(CC1CCCCC1)C2.
What is the InChIKey of 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XKQRXOCKXCRXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/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/h10H,1-9H2,(H,19,20,22).
What are the key properties of 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 315.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).