(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile

C14H12ClFN6 — CID 47016491

IUPAC(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C\c2c(F)cccc2Cl)n1
InChIInChI=1S/C14H12ClFN6/c1-22(2)14-20-12(19-13(18)21-14)8(7-17)6-9-10(15)4-3-5-11(9)16/h3-6H,1-2H3,(H2,18,19,20,21)/b8-6-
InChIKeyONZHMTOCDJVTOO-VURMDHGXSA-N
MW318.74 g/mol
LogP2.38
Rot. Bonds3

About (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile

(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile (PubChem CID 47016491) has the molecular formula C14H12ClFN6 and a molecular weight of 318.74 g/mol. Its IUPAC name is (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
PubChem CID47016491
Molecular FormulaC14H12ClFN6
Molecular Weight318.74 g/mol
Exact Mass318.08
IUPAC Name(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C\c2c(F)cccc2Cl)n1
InChIInChI=1S/C14H12ClFN6/c1-22(2)14-20-12(19-13(18)21-14)8(7-17)6-9-10(15)4-3-5-11(9)16/h3-6H,1-2H3,(H2,18,19,20,21)/b8-6-
InChIKeyONZHMTOCDJVTOO-VURMDHGXSA-N
XLogP2.38
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile (CID 47016491) is (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C\c2c(F)cccc2Cl)n1.
What is the InChIKey of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The InChIKey is ONZHMTOCDJVTOO-VURMDHGXSA-N. The full InChI is InChI=1S/C14H12ClFN6/c1-22(2)14-20-12(19-13(18)21-14)8(7-17)6-9-10(15)4-3-5-11(9)16/h3-6H,1-2H3,(H2,18,19,20,21)/b8-6-.
What are the key properties of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile has a molecular weight of 318.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 47016491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).