1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium

C18H31N2+ — CID 21342162

IUPAC1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](C2CCCCC2)CN1C1CCCCC1
InChIInChI=1S/C18H31N2/c1-15-13-16(2)20(18-11-7-4-8-12-18)14-19(15)17-9-5-3-6-10-17/h13,17-18H,3-12,14H2,1-2H3/q+1
InChIKeyDDKYJPRUBNXAJG-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.30
Rot. Bonds2

About 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium

1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium (PubChem CID 21342162) has the molecular formula C18H31N2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium
PubChem CID21342162
Molecular FormulaC18H31N2+
Molecular Weight275.46 g/mol
Exact Mass275.25
IUPAC Name1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium
SMILESCC1=CC(C)=[N+](C2CCCCC2)CN1C1CCCCC1
InChIInChI=1S/C18H31N2/c1-15-13-16(2)20(18-11-7-4-8-12-18)14-19(15)17-9-5-3-6-10-17/h13,17-18H,3-12,14H2,1-2H3/q+1
InChIKeyDDKYJPRUBNXAJG-UHFFFAOYSA-N
XLogP4.30
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl-[(Z)-4-cyclohexyliminopent-2-en-2-yl]azanide;dichlorotitanium
CID 23578228
1-cyclohexyl-4,6-dimethyl-2H-pyrimidine
CID 67682828
Cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium
CID 174071485

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium?
The IUPAC name of 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium (CID 21342162) is 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium is CC1=CC(C)=[N+](C2CCCCC2)CN1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium?
The InChIKey is DDKYJPRUBNXAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2/c1-15-13-16(2)20(18-11-7-4-8-12-18)14-19(15)17-9-5-3-6-10-17/h13,17-18H,3-12,14H2,1-2H3/q+1.
What are the key properties of 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium?
1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium has a molecular weight of 275.46 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-4,6-dimethyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 21342162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).