5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine

C22H26ClFN2 — CID 67610515

IUPAC5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
SMILESC/C=C/CC1CCC(CCc2cnc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C22H26ClFN2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-21(24)20(23)13-19/h2-3,11-17H,4-10H2,1H3/b3-2+
InChIKeyNMTGQFTULFZUTD-NSCUHMNNSA-N
MW372.92 g/mol
LogP6.64
Rot. Bonds6

About 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine (PubChem CID 67610515) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
PubChem CID67610515
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
SMILESC/C=C/CC1CCC(CCc2cnc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C22H26ClFN2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-21(24)20(23)13-19/h2-3,11-17H,4-10H2,1H3/b3-2+
InChIKeyNMTGQFTULFZUTD-NSCUHMNNSA-N
XLogP6.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 56.64
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-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine?
The IUPAC name of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine (CID 67610515) is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine.
What is the SMILES notation for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine?
The canonical SMILES for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine is C/C=C/CC1CCC(CCc2cnc(-c3ccc(F)c(Cl)c3)nc2)CC1.
What is the InChIKey of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine?
The InChIKey is NMTGQFTULFZUTD-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-21(24)20(23)13-19/h2-3,11-17H,4-10H2,1H3/b3-2+.
What are the key properties of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine?
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine has a molecular weight of 372.92 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine is sourced from PubChem (CID 67610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).