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

C16H17ClN6O2 — CID 24582943

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(Cl)c1OC
InChIInChI=1S/C16H17ClN6O2/c1-23(2)16-21-14(20-15(19)22-16)10(8-18)5-9-6-11(17)13(25-4)12(7-9)24-3/h5-7H,1-4H3,(H2,19,20,21,22)/b10-5+
InChIKeyUETSPNJFVXBVEG-BJMVGYQFSA-N
MW360.81 g/mol
LogP2.25
Rot. Bonds5

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 24582943) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID24582943
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(Cl)c1OC
InChIInChI=1S/C16H17ClN6O2/c1-23(2)16-21-14(20-15(19)22-16)10(8-18)5-9-6-11(17)13(25-4)12(7-9)24-3/h5-7H,1-4H3,(H2,19,20,21,22)/b10-5+
InChIKeyUETSPNJFVXBVEG-BJMVGYQFSA-N
XLogP2.25
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 94189199
[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 24582928
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 17403320
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 17479840
2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 24583104
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 76913713

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile (CID 24582943) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc(Cl)c1OC.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UETSPNJFVXBVEG-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H17ClN6O2/c1-23(2)16-21-14(20-15(19)22-16)10(8-18)5-9-6-11(17)13(25-4)12(7-9)24-3/h5-7H,1-4H3,(H2,19,20,21,22)/b10-5+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 360.81 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 24582943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).