1,3,6-trimethyl-4H-pyrimidin-3-ium

C7H13N2+ — CID 165057198

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

About 1,3,6-trimethyl-4H-pyrimidin-3-ium

1,3,6-trimethyl-4H-pyrimidin-3-ium (PubChem CID 165057198) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 1,3,6-trimethyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3,6-trimethyl-4H-pyrimidin-3-ium
PubChem CID165057198
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name1,3,6-trimethyl-4H-pyrimidin-3-ium
SMILESCC1=CC[N+](C)=CN1C
InChIInChI=1S/C7H13N2/c1-7-4-5-8(2)6-9(7)3/h4,6H,5H2,1-3H3/q+1
InChIKeyDIYYARWGMOUJIP-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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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-4H-pyrimidin-3-ium?
The IUPAC name of 1,3,6-trimethyl-4H-pyrimidin-3-ium (CID 165057198) is 1,3,6-trimethyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,3,6-trimethyl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,3,6-trimethyl-4H-pyrimidin-3-ium is CC1=CC[N+](C)=CN1C.
What is the InChIKey of 1,3,6-trimethyl-4H-pyrimidin-3-ium?
The InChIKey is DIYYARWGMOUJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2/c1-7-4-5-8(2)6-9(7)3/h4,6H,5H2,1-3H3/q+1.
What are the key properties of 1,3,6-trimethyl-4H-pyrimidin-3-ium?
1,3,6-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 1,3,6-trimethyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 165057198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).