4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile

C25H30N4O — CID 70427179

IUPAC4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(C#N)c3)CC2)nc1
InChIInChI=1S/C25H30N4O/c1-2-3-4-5-6-20-16-28-25(29-17-20)21-9-7-19(8-10-21)18-30-24-12-11-22(14-26)23(13-24)15-27/h11-13,16-17,19,21H,2-10,18H2,1H3
InChIKeyOMSIWNQJKFHAGO-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.70
Rot. Bonds9

About 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile

4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile (PubChem CID 70427179) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
PubChem CID70427179
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(C#N)c3)CC2)nc1
InChIInChI=1S/C25H30N4O/c1-2-3-4-5-6-20-16-28-25(29-17-20)21-9-7-19(8-10-21)18-30-24-12-11-22(14-26)23(13-24)15-27/h11-13,16-17,19,21H,2-10,18H2,1H3
InChIKeyOMSIWNQJKFHAGO-UHFFFAOYSA-N
XLogP5.70
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288641
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
4-[[4-(5-ethyl-2-pyridinyl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 70350329
4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
CID 70350215
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile (CID 70427179) is 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile is CCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(C#N)c3)CC2)nc1.
What is the InChIKey of 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile?
The InChIKey is OMSIWNQJKFHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-2-3-4-5-6-20-16-28-25(29-17-20)21-9-7-19(8-10-21)18-30-24-12-11-22(14-26)23(13-24)15-27/h11-13,16-17,19,21H,2-10,18H2,1H3.
What are the key properties of 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile?
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile has a molecular weight of 402.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 70427179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).