1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate

C9H12N2O2 — CID 15759281

IUPAC1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESC[n+]1c([O-])cc(=O)n2c1CCCC2
InChIInChI=1S/C9H12N2O2/c1-10-7-4-2-3-5-11(7)9(13)6-8(10)12/h6H,2-5H2,1H3
InChIKeyWHMXGABQKFXEQL-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.92
Rot. Bonds

About 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate

1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 15759281) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID15759281
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESC[n+]1c([O-])cc(=O)n2c1CCCC2
InChIInChI=1S/C9H12N2O2/c1-10-7-4-2-3-5-11(7)9(13)6-8(10)12/h6H,2-5H2,1H3
InChIKeyWHMXGABQKFXEQL-UHFFFAOYSA-N
XLogP-0.92
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6,7,8,9-Tetrahydro-6-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 208417
4H-pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-2-methyl-
CID 529095
6,7,8,9-Tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 526446
4H-Pyrido[1,2-a]pyrimidin-4-one, 6,7,8,9-tetrahydro, 7-methyl
CID 529097
4H-Pyrido[1,2-a]pyrimidin-4-one, 6,7,8,9-tetrahydro, 8-methyl
CID 529098
4H-Pyrido[1,2-a]pyrimidin-4-one, 6,7,8,9-tetrahydro, 9-methyl
CID 529099
2,3-Dimethyl-6-piperidin-1-ylpyrimidin-4-one
CID 67744616
2-Amino-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83873338
2-Hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 135456620
2,3-Diethyl-6-hydroxypyrimidin-4-one
CID 135617178
3-Cyclohexyl-2-ethyl-6-hydroxypyrimidin-4-one
CID 136364378
2-Hydroxy-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 139427511

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 15759281) is 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate is C[n+]1c([O-])cc(=O)n2c1CCCC2.
What is the InChIKey of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is WHMXGABQKFXEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-10-7-4-2-3-5-11(7)9(13)6-8(10)12/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 180.21 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 15759281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).