5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine

C20H22Cl2N2 — CID 67569946

IUPAC5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
SMILESC/C=C/CC1CCC(c2cnc(-c3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H22Cl2N2/c1-2-3-4-14-5-7-15(8-6-14)17-12-23-20(24-13-17)16-9-10-18(21)19(22)11-16/h2-3,9-15H,4-8H2,1H3/b3-2+
InChIKeyCRJJIROVVFZRBE-NSCUHMNNSA-N
MW361.32 g/mol
LogP6.69
Rot. Bonds4

About 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine

5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine (PubChem CID 67569946) has the molecular formula C20H22Cl2N2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
PubChem CID67569946
Molecular FormulaC20H22Cl2N2
Molecular Weight361.32 g/mol
Exact Mass360.12
IUPAC Name5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
SMILESC/C=C/CC1CCC(c2cnc(-c3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H22Cl2N2/c1-2-3-4-14-5-7-15(8-6-14)17-12-23-20(24-13-17)16-9-10-18(21)19(22)11-16/h2-3,9-15H,4-8H2,1H3/b3-2+
InChIKeyCRJJIROVVFZRBE-NSCUHMNNSA-N
XLogP6.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine?
The IUPAC name of 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine (CID 67569946) is 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine.
What is the SMILES notation for 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine?
The canonical SMILES for 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine is C/C=C/CC1CCC(c2cnc(-c3ccc(Cl)c(Cl)c3)nc2)CC1.
What is the InChIKey of 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine?
The InChIKey is CRJJIROVVFZRBE-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H22Cl2N2/c1-2-3-4-14-5-7-15(8-6-14)17-12-23-20(24-13-17)16-9-10-18(21)19(22)11-16/h2-3,9-15H,4-8H2,1H3/b3-2+.
What are the key properties of 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine?
5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine has a molecular weight of 361.32 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine is sourced from PubChem (CID 67569946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).