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

C15H22F3N3O — CID 141392448

IUPAC2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2
InChIInChI=1S/C15H22F3N3O/c1-3-5-6-10(4-2)11-9-13(22)21-8-7-12(15(16,17)18)20-14(21)19-11/h9-10,12H,3-8H2,1-2H3,(H,19,20)
InChIKeyAANCSHXAWXAUPE-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.67
Rot. Bonds5

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

2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 141392448) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID141392448
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2
InChIInChI=1S/C15H22F3N3O/c1-3-5-6-10(4-2)11-9-13(22)21-8-7-12(15(16,17)18)20-14(21)19-11/h9-10,12H,3-8H2,1-2H3,(H,19,20)
InChIKeyAANCSHXAWXAUPE-UHFFFAOYSA-N
XLogP3.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137160189
2-Pentyl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 141392450
2-(1-Azabicyclo[2.2.1]heptan-3-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 145685624
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
2-Octan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 154015508
6-(3-methylbutyl)-2-(piperidin-1-yl)pyrimidin-4(3H)-one
CID 135645679
4-cyclohex-3-en-1-yl-8-methyl-2-piperidin-1-ium-1-ylidene-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136074037
4-(1-acetylpiperidin-3-yl)-2-amino-1H-pyrimidin-6-one
CID 136232157
2-(3,5-dimethylpiperidin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 136362589
4-butyl-2-(3,5-dimethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136362670
2-(4-methylpiperidin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 136370152

Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 141392448) is 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is CCCCC(CC)c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2.
What is the InChIKey of 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is AANCSHXAWXAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-3-5-6-10(4-2)11-9-13(22)21-8-7-12(15(16,17)18)20-14(21)19-11/h9-10,12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 317.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 141392448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).