6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C18H22F3N3O — CID 126803862

IUPAC6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C18H22F3N3O/c1-12-6-5-9-16-22-13(10-17(25)24(12)16)11-23(2)15-8-4-3-7-14(15)18(19,20)21/h5-6,9-10,14-15H,3-4,7-8,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyXCAYABGEDFTNIT-CABCVRRESA-N
MW353.39 g/mol
LogP3.56
Rot. Bonds3

About 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 126803862) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID126803862
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C18H22F3N3O/c1-12-6-5-9-16-22-13(10-17(25)24(12)16)11-23(2)15-8-4-3-7-14(15)18(19,20)21/h5-6,9-10,14-15H,3-4,7-8,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyXCAYABGEDFTNIT-CABCVRRESA-N
XLogP3.56
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 126803862) is 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XCAYABGEDFTNIT-CABCVRRESA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-12-6-5-9-16-22-13(10-17(25)24(12)16)11-23(2)15-8-4-3-7-14(15)18(19,20)21/h5-6,9-10,14-15H,3-4,7-8,11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 353.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[methyl-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 126803862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).