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

C13H14Cl3FN4 — CID 123507729

IUPAC2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
SMILES[H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H14Cl3FN4/c14-8-1-2-9(17)12(16)7(8)6-21-4-3-20-13(19)10(21)5-11(15)18/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-
InChIKeyIDAPPZUGNDXOSD-WQRHYEAKSA-N
MW351.64 g/mol
LogP3.28
Rot. Bonds4

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

2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride (PubChem CID 123507729) has the molecular formula C13H14Cl3FN4 and a molecular weight of 351.64 g/mol. Its IUPAC name is 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride.

Molecular Properties

Compound Name2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
PubChem CID123507729
Molecular FormulaC13H14Cl3FN4
Molecular Weight351.64 g/mol
Exact Mass350.03
IUPAC Name2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride
SMILES[H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H14Cl3FN4/c14-8-1-2-9(17)12(16)7(8)6-21-4-3-20-13(19)10(21)5-11(15)18/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-
InChIKeyIDAPPZUGNDXOSD-WQRHYEAKSA-N
XLogP3.28
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 53.28
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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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methylpiperazine
CID 9797434
1-[(2-chlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methylpiperazine
CID 9994508
1-[(2,4-Dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine
CID 10497403
1-methyl-2-(4,5-dihydro[1H]imidazol-2-yl)-4-(2-chlorobenzyl)piperazine
CID 10661364
1-[(2-chlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)piperazine
CID 10802593
4-[(2,4-dichlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-1-methylpiperazine
CID 10806092
1-[(2,6-dichlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methylpiperazine
CID 10853628
1-[(2,4-dichlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)-4-propylpiperazine
CID 10641904
1-[(2,4-dichlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylpiperazine
CID 10831080
N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
CID 10264989
(2,4-dichloro-3-fluorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methanamine
CID 19889816
5-(2-chlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1H-imidazole
CID 22612691

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The IUPAC name of 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride (CID 123507729) is 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride.
What is the SMILES notation for 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The canonical SMILES for 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride is [H]/N=C(\Cl)CC1C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
The InChIKey is IDAPPZUGNDXOSD-WQRHYEAKSA-N. The full InChI is InChI=1S/C13H14Cl3FN4/c14-8-1-2-9(17)12(16)7(8)6-21-4-3-20-13(19)10(21)5-11(15)18/h1-2,10,18H,3-6H2,(H2,19,20)/b18-11-.
What are the key properties of 2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride?
2-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride has a molecular weight of 351.64 g/mol, XLogP of 3.28, 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-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethanimidoyl chloride is sourced from PubChem (CID 123507729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).