4-methylpyrimidin-1-ium-1,2-diamine

C5H9N4+ — CID 22220834

IUPAC4-methylpyrimidin-1-ium-1,2-diamine
SMILESCc1cc[n+](N)c(N)n1
InChIInChI=1S/C5H8N4/c1-4-2-3-9(7)5(6)8-4/h2-3,6H,7H2,1H3/p+1
InChIKeySIICUNPDUFKJBI-UHFFFAOYSA-O
MW125.15 g/mol
LogP-1.03
Rot. Bonds

About 4-methylpyrimidin-1-ium-1,2-diamine

4-methylpyrimidin-1-ium-1,2-diamine (PubChem CID 22220834) has the molecular formula C5H9N4+ and a molecular weight of 125.15 g/mol. Its IUPAC name is 4-methylpyrimidin-1-ium-1,2-diamine.

Molecular Properties

Compound Name4-methylpyrimidin-1-ium-1,2-diamine
PubChem CID22220834
Molecular FormulaC5H9N4+
Molecular Weight125.15 g/mol
Exact Mass125.08
IUPAC Name4-methylpyrimidin-1-ium-1,2-diamine
SMILESCc1cc[n+](N)c(N)n1
InChIInChI=1S/C5H8N4/c1-4-2-3-9(7)5(6)8-4/h2-3,6H,7H2,1H3/p+1
InChIKeySIICUNPDUFKJBI-UHFFFAOYSA-O
XLogP-1.03
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethylpyrimidin-1-ium-1,2-diamine
CID 22220794
2,6-dimethylpyridin-3-amine;ethane
CID 142906419
2-chloro-4-methyl-1-oxidopyrimidin-1-ium
CID 139908544
2,6-dimethylpyridine;ethane
CID 54453947
2,10-dimethylazecine
CID 126659012
2,6-dimethylpyridine;sulfane
CID 134564621
ethane;ethene;6-methylpyridin-2-amine
CID 143179196
3-ethyl-6-methylpyridin-2-amine
CID 3016311
ethane;ethene;4-methylpyrimidin-2-amine
CID 142106657
2,7-dimethyl-1,8-naphthyridine
CID 594113
6-methylpyridazin-2-ium-3-amine
CID 19831896
(E)-bis(6-methyl-2-pyridinyl)diazene
CID 134860350

Frequently Asked Questions

What is the IUPAC name of 4-methylpyrimidin-1-ium-1,2-diamine?
The IUPAC name of 4-methylpyrimidin-1-ium-1,2-diamine (CID 22220834) is 4-methylpyrimidin-1-ium-1,2-diamine.
What is the SMILES notation for 4-methylpyrimidin-1-ium-1,2-diamine?
The canonical SMILES for 4-methylpyrimidin-1-ium-1,2-diamine is Cc1cc[n+](N)c(N)n1.
What is the InChIKey of 4-methylpyrimidin-1-ium-1,2-diamine?
The InChIKey is SIICUNPDUFKJBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N4/c1-4-2-3-9(7)5(6)8-4/h2-3,6H,7H2,1H3/p+1.
What are the key properties of 4-methylpyrimidin-1-ium-1,2-diamine?
4-methylpyrimidin-1-ium-1,2-diamine has a molecular weight of 125.15 g/mol, XLogP of -1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrimidin-1-ium-1,2-diamine is sourced from PubChem (CID 22220834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).