2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride

C13H14Cl2F2N4 — CID 123622893

IUPAC2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
SMILES[H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H14Cl2F2N4/c14-11(18)5-10-13(19)20-3-4-21(10)6-7-8(16)1-2-9(17)12(7)15/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-
InChIKeyDBIVDDVXHNKCOS-WQRHYEAKSA-N
MW335.19 g/mol
LogP2.77
Rot. Bonds4

About 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride

2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride (PubChem CID 123622893) has the molecular formula C13H14Cl2F2N4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride.

Molecular Properties

Compound Name2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
PubChem CID123622893
Molecular FormulaC13H14Cl2F2N4
Molecular Weight335.19 g/mol
Exact Mass334.06
IUPAC Name2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
SMILES[H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H14Cl2F2N4/c14-11(18)5-10-13(19)20-3-4-21(10)6-7-8(16)1-2-9(17)12(7)15/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-
InChIKeyDBIVDDVXHNKCOS-WQRHYEAKSA-N
XLogP2.77
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The IUPAC name of 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride (CID 123622893) is 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride.
What is the SMILES notation for 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The canonical SMILES for 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride is [H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(F)ccc(F)c1Cl.
What is the InChIKey of 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The InChIKey is DBIVDDVXHNKCOS-WQRHYEAKSA-N. The full InChI is InChI=1S/C13H14Cl2F2N4/c14-11(18)5-10-13(19)20-3-4-21(10)6-7-8(16)1-2-9(17)12(7)15/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-.
What are the key properties of 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride has a molecular weight of 335.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[(2-chloro-3,6-difluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride is sourced from PubChem (CID 123622893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).