(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile

C14H12Cl2N6 — CID 17393042

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N6/c1-22(2)14-20-12(19-13(18)21-14)9(7-17)5-8-3-4-10(15)6-11(8)16/h3-6H,1-2H3,(H2,18,19,20,21)/b9-5+
InChIKeySWKVKKUAQUOWCL-WEVVVXLNSA-N
MW335.20 g/mol
LogP2.89
Rot. Bonds3

About (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 17393042) has the molecular formula C14H12Cl2N6 and a molecular weight of 335.20 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID17393042
Molecular FormulaC14H12Cl2N6
Molecular Weight335.20 g/mol
Exact Mass334.05
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N6/c1-22(2)14-20-12(19-13(18)21-14)9(7-17)5-8-3-4-10(15)6-11(8)16/h3-6H,1-2H3,(H2,18,19,20,21)/b9-5+
InChIKeySWKVKKUAQUOWCL-WEVVVXLNSA-N
XLogP2.89
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-Dichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 12852433
4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 122193097
6-(2,6-Dichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 12852435
4-(2,4-dichlorophenyl)-N,N,6-trimethyl-1,3,5-triazin-2-amine
CID 10517068
4-(2,4-dichlorophenyl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 10588017
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
CID 41914416
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
CID 47016491
2-[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
CID 72060532
6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,5-triazine-2,4-diamine
CID 6282258
6-[(E)-2-(3,5-dichlorophenyl)ethenyl]-1,3,5-triazine-2,4-diamine
CID 15669953
1,3,5-Triazine-2,4-diamine, 6-(2-(2,6-dichlorophenyl)ethenyl)-, (E)-
CID 15669954
6-[(2,6-dichlorophenyl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 140984307

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 17393042) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is SWKVKKUAQUOWCL-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H12Cl2N6/c1-22(2)14-20-12(19-13(18)21-14)9(7-17)5-8-3-4-10(15)6-11(8)16/h3-6H,1-2H3,(H2,18,19,20,21)/b9-5+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 335.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 17393042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).