1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium

C8H17N2+ — CID 10869880

IUPAC1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCCN1C=[N+](CC)CCC1
InChIInChI=1S/C8H17N2/c1-3-9-6-5-7-10(4-2)8-9/h8H,3-7H2,1-2H3/q+1
InChIKeySJXBFDDVRJWRSJ-UHFFFAOYSA-N
MW141.24 g/mol
LogP0.77
Rot. Bonds2

About 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium

1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium (PubChem CID 10869880) has the molecular formula C8H17N2+ and a molecular weight of 141.24 g/mol. Its IUPAC name is 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium.

Molecular Properties

Compound Name1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium
PubChem CID10869880
Molecular FormulaC8H17N2+
Molecular Weight141.24 g/mol
Exact Mass141.14
IUPAC Name1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCCN1C=[N+](CC)CCC1
InChIInChI=1S/C8H17N2/c1-3-9-6-5-7-10(4-2)8-9/h8H,3-7H2,1-2H3/q+1
InChIKeySJXBFDDVRJWRSJ-UHFFFAOYSA-N
XLogP0.77
TPSA6.25 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 ≤ 50.77
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-diethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The IUPAC name of 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium (CID 10869880) is 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium.
What is the SMILES notation for 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The canonical SMILES for 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium is CCN1C=[N+](CC)CCC1.
What is the InChIKey of 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The InChIKey is SJXBFDDVRJWRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2/c1-3-9-6-5-7-10(4-2)8-9/h8H,3-7H2,1-2H3/q+1.
What are the key properties of 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium?
1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium has a molecular weight of 141.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium is sourced from PubChem (CID 10869880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).