4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile

C24H25N3O — CID 169286888

IUPAC4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
SMILESCOc1nc(-c2ccc(C#N)cc2C)cnc1-c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H25N3O/c1-15-9-18(12-19(10-15)24(3,4)5)22-23(28-6)27-21(14-26-22)20-8-7-17(13-25)11-16(20)2/h7-12,14H,1-6H3
InChIKeyNRNCKMDUIXIBMM-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.61
Rot. Bonds3

About 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile

4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile (PubChem CID 169286888) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
PubChem CID169286888
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
SMILESCOc1nc(-c2ccc(C#N)cc2C)cnc1-c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H25N3O/c1-15-9-18(12-19(10-15)24(3,4)5)22-23(28-6)27-21(14-26-22)20-8-7-17(13-25)11-16(20)2/h7-12,14H,1-6H3
InChIKeyNRNCKMDUIXIBMM-UHFFFAOYSA-N
XLogP5.61
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
CID 169286897
3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
CID 169286892
3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
CID 156902451
4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile
CID 140792673
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 169286883
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium
CID 169286904
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
5-(3-tert-butyl-5-methylphenyl)-2-(4-methylphenyl)thieno[2,3-c]pyridine
CID 155626713
3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile
CID 159607031
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile (CID 169286888) is 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile is COc1nc(-c2ccc(C#N)cc2C)cnc1-c1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile?
The InChIKey is NRNCKMDUIXIBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-15-9-18(12-19(10-15)24(3,4)5)22-23(28-6)27-21(14-26-22)20-8-7-17(13-25)11-16(20)2/h7-12,14H,1-6H3.
What are the key properties of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile?
4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile has a molecular weight of 371.48 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 169286888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).