2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine

C21H29ClN2 — CID 18656259

IUPAC2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine
SMILESC/C=C/C1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C21H29ClN2/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/h2-3,12-19H,4-11H2,1H3/b3-2+,13-12+
InChIKeyGVVOTHGCSMWJJM-UIEQPHSRSA-N
MW344.93 g/mol
LogP6.35
Rot. Bonds4

About 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine (PubChem CID 18656259) has the molecular formula C21H29ClN2 and a molecular weight of 344.93 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine
PubChem CID18656259
Molecular FormulaC21H29ClN2
Molecular Weight344.93 g/mol
Exact Mass344.20
IUPAC Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine
SMILESC/C=C/C1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C21H29ClN2/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/h2-3,12-19H,4-11H2,1H3/b3-2+,13-12+
InChIKeyGVVOTHGCSMWJJM-UIEQPHSRSA-N
XLogP6.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.93
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine?
The IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine (CID 18656259) is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine?
The canonical SMILES for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine is C/C=C/C1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine?
The InChIKey is GVVOTHGCSMWJJM-UIEQPHSRSA-N. The full InChI is InChI=1S/C21H29ClN2/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/h2-3,12-19H,4-11H2,1H3/b3-2+,13-12+.
What are the key properties of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine?
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyrimidine has a molecular weight of 344.93 g/mol, XLogP of 6.35, 4 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-[(E)-prop-1-enyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 18656259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).