4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile

C8H10N3O2+ — CID 156907093

IUPAC4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile
SMILESCOc1cc(OC)[n+](C)c(C#N)n1
InChIInChI=1S/C8H10N3O2/c1-11-6(5-9)10-7(12-2)4-8(11)13-3/h4H,1-3H3/q+1
InChIKeyHTIWTMGNYLUOOP-UHFFFAOYSA-N
MW180.19 g/mol
LogP-0.21
Rot. Bonds2

About 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile

4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile (PubChem CID 156907093) has the molecular formula C8H10N3O2+ and a molecular weight of 180.19 g/mol. Its IUPAC name is 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile
PubChem CID156907093
Molecular FormulaC8H10N3O2+
Molecular Weight180.19 g/mol
Exact Mass180.08
IUPAC Name4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile
SMILESCOc1cc(OC)[n+](C)c(C#N)n1
InChIInChI=1S/C8H10N3O2/c1-11-6(5-9)10-7(12-2)4-8(11)13-3/h4H,1-3H3/q+1
InChIKeyHTIWTMGNYLUOOP-UHFFFAOYSA-N
XLogP-0.21
TPSA59.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile?
The IUPAC name of 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile (CID 156907093) is 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile.
What is the SMILES notation for 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile?
The canonical SMILES for 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile is COc1cc(OC)[n+](C)c(C#N)n1.
What is the InChIKey of 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile?
The InChIKey is HTIWTMGNYLUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O2/c1-11-6(5-9)10-7(12-2)4-8(11)13-3/h4H,1-3H3/q+1.
What are the key properties of 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile?
4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile has a molecular weight of 180.19 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-1-methylpyrimidin-1-ium-2-carbonitrile is sourced from PubChem (CID 156907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).