2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine

C21H31ClN2 — CID 18656269

IUPAC2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C21H31ClN2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h12-19H,2-11H2,1H3/b13-12+
InChIKeyJZCWTXAVJXEXSV-OUKQBFOZSA-N
MW346.95 g/mol
LogP6.58
Rot. Bonds5

About 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine (PubChem CID 18656269) has the molecular formula C21H31ClN2 and a molecular weight of 346.95 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine
PubChem CID18656269
Molecular FormulaC21H31ClN2
Molecular Weight346.95 g/mol
Exact Mass346.22
IUPAC Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine
SMILESCCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C21H31ClN2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h12-19H,2-11H2,1H3/b13-12+
InChIKeyJZCWTXAVJXEXSV-OUKQBFOZSA-N
XLogP6.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.95
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine 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

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 18656262
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
5-ethyl-2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]pyrimidine
CID 19839806
5-(methoxymethyl)-2-(4-propylcyclohexyl)pyrimidine
CID 19839813
1-[2-(4-propylcyclohexyl)pyrimidin-5-yl]propan-2-amine
CID 65401591
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54226324
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
CID 18656291
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
1-(4-ethenylcyclohexyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 173068049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine (CID 18656269) is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine is CCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine?
The InChIKey is JZCWTXAVJXEXSV-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H31ClN2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h12-19H,2-11H2,1H3/b13-12+.
What are the key properties of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine?
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine has a molecular weight of 346.95 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine is sourced from PubChem (CID 18656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).