3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine

C13H17FN4 — CID 168893802

IUPAC3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine
SMILES[H]/N=C(\[C@H](CCC)CCC#C)n1ccnc(F)/c1=N\[H]
InChIInChI=1S/C13H17FN4/c1-3-5-7-10(6-4-2)12(15)18-9-8-17-11(14)13(18)16/h1,8-10,15-16H,4-7H2,2H3/b15-12+,16-13+/t10-/m1/s1
InChIKeyXAUKJWAEWLKBSH-UCJXCSHKSA-N
MW248.30 g/mol
LogP2.16
Rot. Bonds5

About 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine

3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine (PubChem CID 168893802) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine.

Molecular Properties

Compound Name3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine
PubChem CID168893802
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine
SMILES[H]/N=C(\[C@H](CCC)CCC#C)n1ccnc(F)/c1=N\[H]
InChIInChI=1S/C13H17FN4/c1-3-5-7-10(6-4-2)12(15)18-9-8-17-11(14)13(18)16/h1,8-10,15-16H,4-7H2,2H3/b15-12+,16-13+/t10-/m1/s1
InChIKeyXAUKJWAEWLKBSH-UCJXCSHKSA-N
XLogP2.16
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine?
The IUPAC name of 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine (CID 168893802) is 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine.
What is the SMILES notation for 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine?
The canonical SMILES for 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine is [H]/N=C(\[C@H](CCC)CCC#C)n1ccnc(F)/c1=N\[H].
What is the InChIKey of 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine?
The InChIKey is XAUKJWAEWLKBSH-UCJXCSHKSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-5-7-10(6-4-2)12(15)18-9-8-17-11(14)13(18)16/h1,8-10,15-16H,4-7H2,2H3/b15-12+,16-13+/t10-/m1/s1.
What are the key properties of 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine?
3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine has a molecular weight of 248.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(2R)-2-propylhex-5-ynimidoyl]pyrazin-2-imine is sourced from PubChem (CID 168893802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).