2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine

C21H25ClN2 — CID 19380559

IUPAC2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
SMILESC=CCCCC1CCC(c2cnc(-c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C21H25ClN2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h2,10-17H,1,3-9H2
InChIKeyWRWMZBBKLSEJNI-UHFFFAOYSA-N
MW340.90 g/mol
LogP6.43
Rot. Bonds6

About 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine

2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine (PubChem CID 19380559) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
PubChem CID19380559
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
SMILESC=CCCCC1CCC(c2cnc(-c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C21H25ClN2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h2,10-17H,1,3-9H2
InChIKeyWRWMZBBKLSEJNI-UHFFFAOYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.90
LogP ≤ 56.43
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-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
CID 70257548
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 18656262
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
CID 19380445
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine (CID 19380559) is 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine is C=CCCCC1CCC(c2cnc(-c3ccc(Cl)cc3)nc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine?
The InChIKey is WRWMZBBKLSEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h2,10-17H,1,3-9H2.
What are the key properties of 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine?
2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine has a molecular weight of 340.90 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine is sourced from PubChem (CID 19380559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).