3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium

C9H14F3N2+ — CID 91804959

IUPAC3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium
SMILESCC(C)C1C=C(C(F)(F)F)[N+](C)=CN1
InChIInChI=1S/C9H13F3N2/c1-6(2)7-4-8(9(10,11)12)14(3)5-13-7/h4-7H,1-3H3/p+1
InChIKeyZGLOCHJAGLPTQA-UHFFFAOYSA-O
MW207.22 g/mol
LogP1.73
Rot. Bonds1

About 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium

3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium (PubChem CID 91804959) has the molecular formula C9H14F3N2+ and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium
PubChem CID91804959
Molecular FormulaC9H14F3N2+
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium
SMILESCC(C)C1C=C(C(F)(F)F)[N+](C)=CN1
InChIInChI=1S/C9H13F3N2/c1-6(2)7-4-8(9(10,11)12)14(3)5-13-7/h4-7H,1-3H3/p+1
InChIKeyZGLOCHJAGLPTQA-UHFFFAOYSA-O
XLogP1.73
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.73
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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Related Compounds

4-Methyl-6-propan-2-yl-1,4-dihydropyrimidine
CID 129200466
6-Methyl-4-propan-2-yl-1,4-dihydropyrimidine
CID 143379720

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium?
The IUPAC name of 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium (CID 91804959) is 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium.
What is the SMILES notation for 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium?
The canonical SMILES for 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium is CC(C)C1C=C(C(F)(F)F)[N+](C)=CN1.
What is the InChIKey of 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium?
The InChIKey is ZGLOCHJAGLPTQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)7-4-8(9(10,11)12)14(3)5-13-7/h4-7H,1-3H3/p+1.
What are the key properties of 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium?
3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium has a molecular weight of 207.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yl-4-(trifluoromethyl)-1,6-dihydropyrimidin-3-ium is sourced from PubChem (CID 91804959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).