2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine

C21H22F2N2 — CID 19386309

IUPAC2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
SMILESCCCC1CCC(C#Cc2cnc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C21H22F2N2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h10-16H,2-7H2,1H3
InChIKeyVIVGIYHJSKVCBI-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.38
Rot. Bonds3

About 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine

2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine (PubChem CID 19386309) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
PubChem CID19386309
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
SMILESCCCC1CCC(C#Cc2cnc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C21H22F2N2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h10-16H,2-7H2,1H3
InChIKeyVIVGIYHJSKVCBI-UHFFFAOYSA-N
XLogP5.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.38
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

2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19984733
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine
CID 23297042
2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
CID 163887093
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
CID 23190532
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
CID 19386310
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine (CID 19386309) is 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine is CCCC1CCC(C#Cc2cnc(-c3ccc(F)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The InChIKey is VIVGIYHJSKVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h10-16H,2-7H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine has a molecular weight of 340.42 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine is sourced from PubChem (CID 19386309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).