2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

C16H24F3N3O — CID 154015508

IUPAC2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCCCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2
InChIInChI=1S/C16H24F3N3O/c1-3-5-6-7-11(4-2)12-10-14(23)22-9-8-13(16(17,18)19)21-15(22)20-12/h10-11,13H,3-9H2,1-2H3,(H,20,21)
InChIKeyCOHOJZVPFFUWID-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.06
Rot. Bonds6

About 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 154015508) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID154015508
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCCCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2
InChIInChI=1S/C16H24F3N3O/c1-3-5-6-7-11(4-2)12-10-14(23)22-9-8-13(16(17,18)19)21-15(22)20-12/h10-11,13H,3-9H2,1-2H3,(H,20,21)
InChIKeyCOHOJZVPFFUWID-UHFFFAOYSA-N
XLogP4.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(2-cyclooctylethyl)-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137084146
2-Heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 141392448
2-Pentyl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 141392450
2-[2-(Oxan-4-yl)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 145685682
2-(2-Bicyclo[2.2.1]heptanyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 151355929
4-propyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136362771
4-butyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136362772
4-propan-2-yl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136779874
(3R)-N-(2-cyclooctylethyl)-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137084147
N-(2-Cyclooctylethyl)-3-(6-hydroxypyrimidin-4-YL)piperidine-1-carboxamide
CID 137150709

Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 154015508) is 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is CCCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2.
What is the InChIKey of 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is COHOJZVPFFUWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-3-5-6-7-11(4-2)12-10-14(23)22-9-8-13(16(17,18)19)21-15(22)20-12/h10-11,13H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 331.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154015508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).