2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

C15H18F3N3O — CID 151355929

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(C2CC3CCC2C3)nc2n1CCC(C(F)(F)F)N2
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-3-4-21-13(22)7-11(19-14(21)20-12)10-6-8-1-2-9(10)5-8/h7-10,12H,1-6H2,(H,19,20)
InChIKeyONLXJHRJZNYPHN-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.89
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 151355929) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID151355929
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(C2CC3CCC2C3)nc2n1CCC(C(F)(F)F)N2
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-3-4-21-13(22)7-11(19-14(21)20-12)10-6-8-1-2-9(10)5-8/h7-10,12H,1-6H2,(H,19,20)
InChIKeyONLXJHRJZNYPHN-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 151355929) is 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is O=c1cc(C2CC3CCC2C3)nc2n1CCC(C(F)(F)F)N2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is ONLXJHRJZNYPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)12-3-4-21-13(22)7-11(19-14(21)20-12)10-6-8-1-2-9(10)5-8/h7-10,12H,1-6H2,(H,19,20).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 313.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 151355929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).