4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium

C12H23N2+ — CID 167354801

IUPAC4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](C(C)C)CN1C(C)C
InChIInChI=1S/C12H23N2/c1-9(2)13-8-14(10(3)4)12(6)7-11(13)5/h7,9-10H,8H2,1-6H3/q+1
InChIKeyLGLGCZAADZVODC-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.45
Rot. Bonds2

About 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium

4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium (PubChem CID 167354801) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium
PubChem CID167354801
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](C(C)C)CN1C(C)C
InChIInChI=1S/C12H23N2/c1-9(2)13-8-14(10(3)4)12(6)7-11(13)5/h7,9-10H,8H2,1-6H3/q+1
InChIKeyLGLGCZAADZVODC-UHFFFAOYSA-N
XLogP2.45
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.45
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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Related Compounds

1,2,4,6-tetramethyl-2H-pyrimidine
CID 407923
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one chloride
CID 12097242
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one
CID 12097243
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one
CID 12097245
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-thione chloride
CID 12097271
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-thione
CID 12097272
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-thione chloride
CID 12097273
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-thione
CID 12097274
1,3,4,6-tetramethyl-2H-pyrimidin-3-ium
CID 21342158
1,4,6-trimethyl-2H-pyrimidine
CID 53786617
1-cyclohexyl-4,6-dimethyl-2H-pyrimidine
CID 67682828
(2E)-1-ethyl-6-methyl-2-[(Z)-pent-3-enylidene]pyrimidine
CID 89263549

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium?
The IUPAC name of 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium (CID 167354801) is 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium.
What is the SMILES notation for 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium?
The canonical SMILES for 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium is CC1=CC(C)=[N+](C(C)C)CN1C(C)C.
What is the InChIKey of 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium?
The InChIKey is LGLGCZAADZVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-9(2)13-8-14(10(3)4)12(6)7-11(13)5/h7,9-10H,8H2,1-6H3/q+1.
What are the key properties of 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium?
4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium has a molecular weight of 195.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,3-di(propan-2-yl)-2H-pyrimidin-3-ium is sourced from PubChem (CID 167354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).