2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C17H24N3O+ — CID 8543384

IUPAC2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3C[C@H](C)C[C@H](C)C3)cc(=O)n12
InChIInChI=1S/C17H23N3O/c1-12-7-13(2)10-19(9-12)11-15-8-17(21)20-14(3)5-4-6-16(20)18-15/h4-6,8,12-13H,7,9-11H2,1-3H3/p+1/t12-,13+
InChIKeyRQAUOPFABLZXPB-BETUJISGSA-O
MW286.40 g/mol
LogP1.06
Rot. Bonds2

About 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8543384) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8543384
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3C[C@H](C)C[C@H](C)C3)cc(=O)n12
InChIInChI=1S/C17H23N3O/c1-12-7-13(2)10-19(9-12)11-15-8-17(21)20-14(3)5-4-6-16(20)18-15/h4-6,8,12-13H,7,9-11H2,1-3H3/p+1/t12-,13+
InChIKeyRQAUOPFABLZXPB-BETUJISGSA-O
XLogP1.06
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-Isopropyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472879
6-Methyl-2-[(3-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42891681
2-isopropyl-6-[(4-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046576
2-[(4-Methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45851301
6-Methyl-2-(piperidin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47008628
2-[(3,5-Dimethylpiperidino)methyl]-6-methyl-4-pyrimidinol
CID 135485286
6-Fluoro-2-(piperidin-4-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054601
6-Fluoro-2-piperidin-3-ylpyrido[1,2-a]pyrimidin-4-one
CID 115054613
6-Fluoro-2-(2-piperidin-4-ylethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054634
6-Fluoro-2-(piperidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054641
7-Bromo-2-[(3,5-dimethylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 16229344
2-isopropyl-6-[(3-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046575

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8543384) is 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(C[NH+]3C[C@H](C)C[C@H](C)C3)cc(=O)n12.
What is the InChIKey of 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RQAUOPFABLZXPB-BETUJISGSA-O. The full InChI is InChI=1S/C17H23N3O/c1-12-7-13(2)10-19(9-12)11-15-8-17(21)20-14(3)5-4-6-16(20)18-15/h4-6,8,12-13H,7,9-11H2,1-3H3/p+1/t12-,13+.
What are the key properties of 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 286.40 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8543384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).