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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Related Compounds

5-[[3-(Butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 14999841
5-[[3-(Methoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 14999843
US9205085, Msx-208
CID 58757234
(4-Pyrimidin-5-ylphenyl)methanol
CID 7162046
5-[[2-(Methoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 10705453
Cyclohexyl-pyrimidin-5-yl-p-tolyl-methanol
CID 13813664
(4-{[1-(2-Methyl-5-propylpyrimidin-4-YL)pyrrolidin-3-YL]methyl}phenyl)methanol
CID 70736923
5-chloro-N-[[4-(ethoxymethyl)phenyl]methyl]-2-methoxypyrimidin-4-amine
CID 71850426
4-(4-Methoxy-4-phenylpiperidin-1-YL)pyrimidine
CID 72900097
2-Ethyl-5-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyrimidine
CID 136547975
[4-[(Z)-3-chloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoate
CID 13911513
(4-Benzyl-2,3,5,6-tetrafluorophenyl)methyl 2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoate
CID 13911516

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).