3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium

C9H17N2+ — CID 123428067

IUPAC3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium
SMILESCC1=[N+](C)CNC(C(C)C)=C1
InChIInChI=1S/C9H16N2/c1-7(2)9-5-8(3)11(4)6-10-9/h5,7H,6H2,1-4H3/p+1
InChIKeyXGFGGYGBKPPITG-UHFFFAOYSA-O
MW153.25 g/mol
LogP1.19
Rot. Bonds1

About 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium

3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium (PubChem CID 123428067) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium
PubChem CID123428067
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium
SMILESCC1=[N+](C)CNC(C(C)C)=C1
InChIInChI=1S/C9H16N2/c1-7(2)9-5-8(3)11(4)6-10-9/h5,7H,6H2,1-4H3/p+1
InChIKeyXGFGGYGBKPPITG-UHFFFAOYSA-O
XLogP1.19
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium?
The IUPAC name of 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium (CID 123428067) is 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium.
What is the SMILES notation for 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium?
The canonical SMILES for 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium is CC1=[N+](C)CNC(C(C)C)=C1.
What is the InChIKey of 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium?
The InChIKey is XGFGGYGBKPPITG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2/c1-7(2)9-5-8(3)11(4)6-10-9/h5,7H,6H2,1-4H3/p+1.
What are the key properties of 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium?
3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium has a molecular weight of 153.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-propan-2-yl-1,2-dihydropyrimidin-3-ium is sourced from PubChem (CID 123428067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).