4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C16H19ClN6 — CID 122193095

IUPAC4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C16H19ClN6/c1-22-7-9-23(10-8-22)16-20-14(19-15(18)21-16)6-5-12-3-2-4-13(17)11-12/h2-6,11H,7-10H2,1H3,(H2,18,19,20,21)/b6-5+
InChIKeyPATVLDHTCBKUPZ-AATRIKPKSA-N
MW330.82 g/mol
LogP2.03
Rot. Bonds3

About 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 122193095) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID122193095
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C16H19ClN6/c1-22-7-9-23(10-8-22)16-20-14(19-15(18)21-16)6-5-12-3-2-4-13(17)11-12/h2-6,11H,7-10H2,1H3,(H2,18,19,20,21)/b6-5+
InChIKeyPATVLDHTCBKUPZ-AATRIKPKSA-N
XLogP2.03
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 122193095) is 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is PATVLDHTCBKUPZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-22-7-9-23(10-8-22)16-20-14(19-15(18)21-16)6-5-12-3-2-4-13(17)11-12/h2-6,11H,7-10H2,1H3,(H2,18,19,20,21)/b6-5+.
What are the key properties of 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 330.82 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 122193095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).