1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate

C11H17N3O6S — CID 134920138

IUPAC1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1cc(C(N)=O)c(=O)n2c1CCCC2
InChIInChI=1S/C10H13N3O2.CH4O4S/c1-12-6-7(9(11)14)10(15)13-5-3-2-4-8(12)13;1-5-6(2,3)4/h6H,2-5H2,1H3,(H-,11,14);1H3,(H,2,3,4)
InChIKeyWDNJERVSPSWDGD-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.80
Rot. Bonds2

About 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate

1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate (PubChem CID 134920138) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate.

Molecular Properties

Compound Name1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate
PubChem CID134920138
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1cc(C(N)=O)c(=O)n2c1CCCC2
InChIInChI=1S/C10H13N3O2.CH4O4S/c1-12-6-7(9(11)14)10(15)13-5-3-2-4-8(12)13;1-5-6(2,3)4/h6H,2-5H2,1H3,(H-,11,14);1H3,(H,2,3,4)
InChIKeyWDNJERVSPSWDGD-UHFFFAOYSA-N
XLogP-1.80
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6,7,8,9-tetrahydro-6-methyl-4-oxo-
CID 118083
4H-Pyrido(1,2-a)pyrimidinium, 6,7,8,9-tetrahydro-3-carbamoyl-1,6-dimethyl-4-oxo-, methyl sulfate
CID 214582
4-Oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 13480639
1,6-Dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide
CID 214583
3-Carbamoyl-1-methyl-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]pyrimidinium methyl sulphate
CID 20438521
1,6-dimethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate
CID 20438528
1-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-1-ium-3-carboxamide;methyl sulfate
CID 20488274
1-Methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide
CID 13480644
2-methyl-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 110848894

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate?
The IUPAC name of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate (CID 134920138) is 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate.
What is the SMILES notation for 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate?
The canonical SMILES for 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate is COS(=O)(=O)[O-].C[n+]1cc(C(N)=O)c(=O)n2c1CCCC2.
What is the InChIKey of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate?
The InChIKey is WDNJERVSPSWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.CH4O4S/c1-12-6-7(9(11)14)10(15)13-5-3-2-4-8(12)13;1-5-6(2,3)4/h6H,2-5H2,1H3,(H-,11,14);1H3,(H,2,3,4).
What are the key properties of 1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate?
1-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxamide;methyl sulfate has a molecular weight of 319.34 g/mol, XLogP of -1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-3-carboxamide;methyl sulfate is sourced from PubChem (CID 134920138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).