7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C16H20Cl2N3O2+ — CID 2468091

IUPAC7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)nc2c1Cl
InChIInChI=1S/C16H19Cl2N3O2/c1-9-5-20(6-10(2)23-9)7-12-4-14(22)21-8-13(17)11(3)15(18)16(21)19-12/h4,8-10H,5-7H2,1-3H3/p+1/t9-,10+
InChIKeyBDNKJMHXQSUUDL-AOOOYVTPSA-O
MW357.26 g/mol
LogP1.50
Rot. Bonds2

About 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 2468091) has the molecular formula C16H20Cl2N3O2+ and a molecular weight of 357.26 g/mol. Its IUPAC name is 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID2468091
Molecular FormulaC16H20Cl2N3O2+
Molecular Weight357.26 g/mol
Exact Mass356.09
IUPAC Name7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)nc2c1Cl
InChIInChI=1S/C16H19Cl2N3O2/c1-9-5-20(6-10(2)23-9)7-12-4-14(22)21-8-13(17)11(3)15(18)16(21)19-12/h4,8-10H,5-7H2,1-3H3/p+1/t9-,10+
InChIKeyBDNKJMHXQSUUDL-AOOOYVTPSA-O
XLogP1.50
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 2468091) is 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1c(Cl)cn2c(=O)cc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)nc2c1Cl.
What is the InChIKey of 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BDNKJMHXQSUUDL-AOOOYVTPSA-O. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-9-5-20(6-10(2)23-9)7-12-4-14(22)21-8-13(17)11(3)15(18)16(21)19-12/h4,8-10H,5-7H2,1-3H3/p+1/t9-,10+.
What are the key properties of 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 357.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-2-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2468091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).