1,2,3-trimethyl-4H-pyrimidin-3-ium

C7H13N2+ — CID 66739213

IUPAC1,2,3-trimethyl-4H-pyrimidin-3-ium
SMILESCC1=[N+](C)CC=CN1C
InChIInChI=1S/C7H13N2/c1-7-8(2)5-4-6-9(7)3/h4-5H,6H2,1-3H3/q+1
InChIKeyBOEZSUOMIDTZBG-UHFFFAOYSA-N
MW125.19 g/mol
LogP0.51
Rot. Bonds

About 1,2,3-trimethyl-4H-pyrimidin-3-ium

1,2,3-trimethyl-4H-pyrimidin-3-ium (PubChem CID 66739213) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 1,2,3-trimethyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,2,3-trimethyl-4H-pyrimidin-3-ium
PubChem CID66739213
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name1,2,3-trimethyl-4H-pyrimidin-3-ium
SMILESCC1=[N+](C)CC=CN1C
InChIInChI=1S/C7H13N2/c1-7-8(2)5-4-6-9(7)3/h4-5H,6H2,1-3H3/q+1
InChIKeyBOEZSUOMIDTZBG-UHFFFAOYSA-N
XLogP0.51
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Methyl-2(1H)-pyrimidinylidene)methanamine
CID 21719087
Pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-
CID 89030559
Pyrimidine, 1,2-dihydro-2-imino-1-methyl-4-methylamino-
CID 55287407
Pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-methylimino-
CID 171384672
N-Methyl-dihydro-iminopyrimidine
CID 18428588
3-Methyl-3,4-dihydropyrimidine
CID 19788969
(1-Methyl-2-pyridinylidene)cyanamide
CID 139235944
2-(Azaethylidene)-1-methylhydropyridine
CID 4463569
2-Methyl-1,4-dihydropyrimidine
CID 13432429
1-methyl-4H-pyrimidine
CID 19759614
1,2-Bis(ethenyl)-1-methylimidazol-1-ium
CID 20040771
2-Ethenyl-1,1-dimethylimidazol-1-ium chloride
CID 22247459

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4H-pyrimidin-3-ium?
The IUPAC name of 1,2,3-trimethyl-4H-pyrimidin-3-ium (CID 66739213) is 1,2,3-trimethyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,2,3-trimethyl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,2,3-trimethyl-4H-pyrimidin-3-ium is CC1=[N+](C)CC=CN1C.
What is the InChIKey of 1,2,3-trimethyl-4H-pyrimidin-3-ium?
The InChIKey is BOEZSUOMIDTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2/c1-7-8(2)5-4-6-9(7)3/h4-5H,6H2,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-4H-pyrimidin-3-ium?
1,2,3-trimethyl-4H-pyrimidin-3-ium has a molecular weight of 125.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 66739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).