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

C10H19N2+ — CID 121295176

IUPAC1,2,3-triethyl-4H-pyrimidin-3-ium
SMILESCCC1=[N+](CC)CC=CN1CC
InChIInChI=1S/C10H19N2/c1-4-10-11(5-2)8-7-9-12(10)6-3/h7-8H,4-6,9H2,1-3H3/q+1
InChIKeyIDSOFYCBCJXJFE-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.68
Rot. Bonds3

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

1,2,3-triethyl-4H-pyrimidin-3-ium (PubChem CID 121295176) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1,2,3-triethyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,2,3-triethyl-4H-pyrimidin-3-ium
PubChem CID121295176
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1,2,3-triethyl-4H-pyrimidin-3-ium
SMILESCCC1=[N+](CC)CC=CN1CC
InChIInChI=1S/C10H19N2/c1-4-10-11(5-2)8-7-9-12(10)6-3/h7-8H,4-6,9H2,1-3H3/q+1
InChIKeyIDSOFYCBCJXJFE-UHFFFAOYSA-N
XLogP1.68
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.68
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 1,2,3-triethyl-4H-pyrimidin-3-ium?
The IUPAC name of 1,2,3-triethyl-4H-pyrimidin-3-ium (CID 121295176) is 1,2,3-triethyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,2,3-triethyl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,2,3-triethyl-4H-pyrimidin-3-ium is CCC1=[N+](CC)CC=CN1CC.
What is the InChIKey of 1,2,3-triethyl-4H-pyrimidin-3-ium?
The InChIKey is IDSOFYCBCJXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-4-10-11(5-2)8-7-9-12(10)6-3/h7-8H,4-6,9H2,1-3H3/q+1.
What are the key properties of 1,2,3-triethyl-4H-pyrimidin-3-ium?
1,2,3-triethyl-4H-pyrimidin-3-ium has a molecular weight of 167.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triethyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 121295176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).