5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine

C20H22N2 — CID 21360235

IUPAC5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C20H22N2/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21-13-16(2)14-22-20/h5-6,10-11,13-15,18H,3-4,8-9H2,1-2H3
InChIKeyWMVVOFPPDNJFGX-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.48
Rot. Bonds1

About 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine

5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine (PubChem CID 21360235) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
PubChem CID21360235
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C20H22N2/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21-13-16(2)14-22-20/h5-6,10-11,13-15,18H,3-4,8-9H2,1-2H3
InChIKeyWMVVOFPPDNJFGX-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984266
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984809
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate
CID 21360257
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
CID 59940176
CID 59940176
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(4-ethenylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
CID 59929165

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The IUPAC name of 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine (CID 21360235) is 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The canonical SMILES for 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine is Cc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1.
What is the InChIKey of 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The InChIKey is WMVVOFPPDNJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21-13-16(2)14-22-20/h5-6,10-11,13-15,18H,3-4,8-9H2,1-2H3.
What are the key properties of 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine has a molecular weight of 290.41 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine is sourced from PubChem (CID 21360235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).