7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C20H22F3N5O+2 — CID 7998887

IUPAC7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H20F3N5O/c1-14-2-4-18-25-16(10-19(29)28(18)12-14)13-26-6-8-27(9-7-26)17-5-3-15(11-24-17)20(21,22)23/h2-5,10-12H,6-9,13H2,1H3/p+2
InChIKeyCZTOPDLTQNILFF-UHFFFAOYSA-P
MW405.42 g/mol
LogP0.74
Rot. Bonds3

About 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 7998887) has the molecular formula C20H22F3N5O+2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID7998887
Molecular FormulaC20H22F3N5O+2
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H20F3N5O/c1-14-2-4-18-25-16(10-19(29)28(18)12-14)13-26-6-8-27(9-7-26)17-5-3-15(11-24-17)20(21,22)23/h2-5,10-12H,6-9,13H2,1H3/p+2
InChIKeyCZTOPDLTQNILFF-UHFFFAOYSA-P
XLogP0.74
TPSA56.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9300376
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
CID 9288374
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8521107
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-[(4-aminopiperidin-1-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43556457
2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 11931326
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8515999
2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9240082
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 62063779
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562102

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 7998887) is 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CZTOPDLTQNILFF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20F3N5O/c1-14-2-4-18-25-16(10-19(29)28(18)12-14)13-26-6-8-27(9-7-26)17-5-3-15(11-24-17)20(21,22)23/h2-5,10-12H,6-9,13H2,1H3/p+2.
What are the key properties of 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 405.42 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7998887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).