5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine

C13H18Cl2N4 — CID 138508281

IUPAC5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine
SMILESNC1=C(/C=C(\N)Cl)N(CC2=CCCC=C2Cl)CCN1
InChIInChI=1S/C13H18Cl2N4/c14-10-4-2-1-3-9(10)8-19-6-5-18-13(17)11(19)7-12(15)16/h3-4,7,18H,1-2,5-6,8,16-17H2/b12-7-
InChIKeyLTGRCRWGHYLCHC-GHXNOFRVSA-N
MW301.22 g/mol
LogP1.90
Rot. Bonds3

About 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine

5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine (PubChem CID 138508281) has the molecular formula C13H18Cl2N4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine.

Molecular Properties

Compound Name5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine
PubChem CID138508281
Molecular FormulaC13H18Cl2N4
Molecular Weight301.22 g/mol
Exact Mass300.09
IUPAC Name5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine
SMILESNC1=C(/C=C(\N)Cl)N(CC2=CCCC=C2Cl)CCN1
InChIInChI=1S/C13H18Cl2N4/c14-10-4-2-1-3-9(10)8-19-6-5-18-13(17)11(19)7-12(15)16/h3-4,7,18H,1-2,5-6,8,16-17H2/b12-7-
InChIKeyLTGRCRWGHYLCHC-GHXNOFRVSA-N
XLogP1.90
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-2-aminoprop-1-enyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-pyrazin-6-amine
CID 138508236
(Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 122447835
(Z)-2-amino-3-[6-amino-4-[1-(2,5-dichlorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enamide
CID 144816753
[4-[2-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-1-(methylamino)ethenyl]phenyl]-morpholin-4-ylmethanone
CID 163946399
(2E)-1-[(3,4-dichlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
CID 67844427
(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
CID 144816671
1-[(4-chlorophenyl)methyl]imidazolidin-2-one
CID 5076481
2-[1-[(3,5-dichlorophenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
CID 154372537
1-[(2,4-dichlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
CID 131883651
(2E)-1-[(3,5-dichlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
CID 102012675
6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 10423010
1-[(2-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
CID 67844361

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine?
The IUPAC name of 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine (CID 138508281) is 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine.
What is the SMILES notation for 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine?
The canonical SMILES for 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine is NC1=C(/C=C(\N)Cl)N(CC2=CCCC=C2Cl)CCN1.
What is the InChIKey of 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine?
The InChIKey is LTGRCRWGHYLCHC-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H18Cl2N4/c14-10-4-2-1-3-9(10)8-19-6-5-18-13(17)11(19)7-12(15)16/h3-4,7,18H,1-2,5-6,8,16-17H2/b12-7-.
What are the key properties of 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine?
5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine has a molecular weight of 301.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-amino-2-chloroethenyl]-4-[(6-chlorocyclohexa-1,5-dien-1-yl)methyl]-2,3-dihydro-1H-pyrazin-6-amine is sourced from PubChem (CID 138508281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).