3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium

C8H17N2+ — CID 66729695

IUPAC3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium
SMILESCC[N+]1(CC)CCC=NC1
InChIInChI=1S/C8H17N2/c1-3-10(4-2)7-5-6-9-8-10/h6H,3-5,7-8H2,1-2H3/q+1
InChIKeyMFSUIESSGLOZIL-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.27
Rot. Bonds2

About 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium

3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium (PubChem CID 66729695) has the molecular formula C8H17N2+ and a molecular weight of 141.24 g/mol. Its IUPAC name is 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium
PubChem CID66729695
Molecular FormulaC8H17N2+
Molecular Weight141.24 g/mol
Exact Mass141.14
IUPAC Name3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium
SMILESCC[N+]1(CC)CCC=NC1
InChIInChI=1S/C8H17N2/c1-3-10(4-2)7-5-6-9-8-10/h6H,3-5,7-8H2,1-2H3/q+1
InChIKeyMFSUIESSGLOZIL-UHFFFAOYSA-N
XLogP1.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium?
The IUPAC name of 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium (CID 66729695) is 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium.
What is the SMILES notation for 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium?
The canonical SMILES for 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium is CC[N+]1(CC)CCC=NC1.
What is the InChIKey of 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium?
The InChIKey is MFSUIESSGLOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2/c1-3-10(4-2)7-5-6-9-8-10/h6H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium?
3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium has a molecular weight of 141.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-4,5-dihydro-2H-pyrimidin-3-ium is sourced from PubChem (CID 66729695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).