4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile

C14H13FN4 — CID 65418398

IUPAC4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCc1cnc(C)c(NCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C14H13FN4/c1-9-7-17-10(2)14(19-9)18-8-12-4-3-11(6-16)5-13(12)15/h3-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyGOTRJBFXSYGRLU-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.72
Rot. Bonds3

About 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile

4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 65418398) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
PubChem CID65418398
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCc1cnc(C)c(NCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C14H13FN4/c1-9-7-17-10(2)14(19-9)18-8-12-4-3-11(6-16)5-13(12)15/h3-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyGOTRJBFXSYGRLU-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-3,6-dimethylpyrazin-2-amine
CID 65417983
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
CID 99814684
3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile
CID 63359270
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
2-[(2,4-difluorophenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 62227755
4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 63359624
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile (CID 65418398) is 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile is Cc1cnc(C)c(NCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is GOTRJBFXSYGRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c1-9-7-17-10(2)14(19-9)18-8-12-4-3-11(6-16)5-13(12)15/h3-5,7H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 65418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).