(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine

C8H11ClN4 — CID 116650934

IUPAC(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1cncc(Cl)n1
InChIInChI=1S/C8H11ClN4/c9-7-5-11-6-8(13-7)12-4-2-1-3-10/h1-2,5-6H,3-4,10H2,(H,12,13)/b2-1+
InChIKeyXGIWTDCWKGVSES-OWOJBTEDSA-N
MW198.66 g/mol
LogP1.06
Rot. Bonds4

About (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine

(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine (PubChem CID 116650934) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine
PubChem CID116650934
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1cncc(Cl)n1
InChIInChI=1S/C8H11ClN4/c9-7-5-11-6-8(13-7)12-4-2-1-3-10/h1-2,5-6H,3-4,10H2,(H,12,13)/b2-1+
InChIKeyXGIWTDCWKGVSES-OWOJBTEDSA-N
XLogP1.06
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)cyclohexyl]methyl]-6-chloropyrazin-2-amine
CID 114231610
1-N-(6-chloropyrazin-2-yl)-2-methylpropane-1,2-diamine
CID 116650911
6-chloro-N-propylpyrazin-2-amine
CID 26370207
6-chloro-N-prop-2-ynylpyrazin-2-amine
CID 107268148
(6-chloropyrazin-2-yl)hydrazine;hydrochloride
CID 90046317
6-chloro-N-(3-phenylpropyl)pyrazin-2-amine
CID 11608477
6-chloro-N-(1H-pyrazol-4-ylmethyl)pyrazin-2-amine
CID 106193467
6-chloro-N-methylpyrazin-2-amine
CID 26967011
2,6-dichloro-N-[(E)-pent-2-enyl]pyrimidin-4-amine
CID 131244442
6-chloro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazin-2-amine
CID 79350173
6-chloro-N-(2-propan-2-yloxyethyl)pyrazin-2-amine
CID 104576969
2-N-(6-chloropyrazin-2-yl)-3-methylbutane-1,2-diamine
CID 116650856

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine (CID 116650934) is (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine is NC/C=C/CNc1cncc(Cl)n1.
What is the InChIKey of (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine?
The InChIKey is XGIWTDCWKGVSES-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11ClN4/c9-7-5-11-6-8(13-7)12-4-2-1-3-10/h1-2,5-6H,3-4,10H2,(H,12,13)/b2-1+.
What are the key properties of (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine?
(E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine has a molecular weight of 198.66 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(6-chloropyrazin-2-yl)but-2-ene-1,4-diamine is sourced from PubChem (CID 116650934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).