2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine

C20H23ClN2O — CID 18656291

IUPAC2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
SMILESCOCc1ccc(-c2cnc(C3CCC(/C=C/Cl)CC3)nc2)cc1
InChIInChI=1S/C20H23ClN2O/c1-24-14-16-4-6-17(7-5-16)19-12-22-20(23-13-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3/b11-10+
InChIKeyHXDONFHVHASQQD-ZHACJKMWSA-N
MW342.87 g/mol
LogP5.32
Rot. Bonds5

About 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine (PubChem CID 18656291) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
PubChem CID18656291
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
SMILESCOCc1ccc(-c2cnc(C3CCC(/C=C/Cl)CC3)nc2)cc1
InChIInChI=1S/C20H23ClN2O/c1-24-14-16-4-6-17(7-5-16)19-12-22-20(23-13-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3/b11-10+
InChIKeyHXDONFHVHASQQD-ZHACJKMWSA-N
XLogP5.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine (CID 18656291) is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine is COCc1ccc(-c2cnc(C3CCC(/C=C/Cl)CC3)nc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine?
The InChIKey is HXDONFHVHASQQD-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-24-14-16-4-6-17(7-5-16)19-12-22-20(23-13-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3/b11-10+.
What are the key properties of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine?
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine has a molecular weight of 342.87 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine is sourced from PubChem (CID 18656291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).