4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile

C14H13FN4O — CID 63359624

IUPAC4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCCn1ccnc(NCc2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C14H13FN4O/c1-2-19-6-5-17-13(14(19)20)18-9-11-4-3-10(8-16)7-12(11)15/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyWOGSZABSOILJDI-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.89
Rot. Bonds4

About 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile

4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 63359624) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
PubChem CID63359624
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCCn1ccnc(NCc2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C14H13FN4O/c1-2-19-6-5-17-13(14(19)20)18-9-11-4-3-10(8-16)7-12(11)15/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyWOGSZABSOILJDI-UHFFFAOYSA-N
XLogP1.89
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile (CID 63359624) is 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile is CCn1ccnc(NCc2ccc(C#N)cc2F)c1=O.
What is the InChIKey of 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is WOGSZABSOILJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-19-6-5-17-13(14(19)20)18-9-11-4-3-10(8-16)7-12(11)15/h3-7H,2,9H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile?
4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63359624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).