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

C23H33ClN2 — CID 18656262

IUPAC2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
SMILESC=CCCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C23H33ClN2/c1-2-3-4-5-18-6-10-20(11-7-18)22-16-25-23(26-17-22)21-12-8-19(9-13-21)14-15-24/h2,14-21H,1,3-13H2/b15-14+
InChIKeyQRWUNNXHOLNOAR-CCEZHUSRSA-N
MW372.98 g/mol
LogP7.13
Rot. Bonds7

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

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine (PubChem CID 18656262) has the molecular formula C23H33ClN2 and a molecular weight of 372.98 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
PubChem CID18656262
Molecular FormulaC23H33ClN2
Molecular Weight372.98 g/mol
Exact Mass372.23
IUPAC Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
SMILESC=CCCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1
InChIInChI=1S/C23H33ClN2/c1-2-3-4-5-18-6-10-20(11-7-18)22-16-25-23(26-17-22)21-12-8-19(9-13-21)14-15-24/h2,14-21H,1,3-13H2/b15-14+
InChIKeyQRWUNNXHOLNOAR-CCEZHUSRSA-N
XLogP7.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.98
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-propylcyclohexyl)pyrimidine
CID 18656269
2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 19380559
2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
CID 70257548
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
CID 59498984
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
CID 18656291
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1-[4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 54303334
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54226324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine (CID 18656262) is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine is C=CCCCC1CCC(c2cnc(C3CCC(/C=C/Cl)CC3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The InChIKey is QRWUNNXHOLNOAR-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H33ClN2/c1-2-3-4-5-18-6-10-20(11-7-18)22-16-25-23(26-17-22)21-12-8-19(9-13-21)14-15-24/h2,14-21H,1,3-13H2/b15-14+.
What are the key properties of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine?
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine has a molecular weight of 372.98 g/mol, XLogP of 7.13, 7 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-pent-4-enylcyclohexyl)pyrimidine is sourced from PubChem (CID 18656262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).