(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile

C15H13ClN6O2 — CID 94189199

IUPAC(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C\c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H13ClN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-10(16)12-11(5-8)23-7-24-12/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3-
InChIKeyWECUEJWOBVVLEW-OQFOIZHKSA-N
MW344.76 g/mol
LogP1.97
Rot. Bonds3

About (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile

(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 94189199) has the molecular formula C15H13ClN6O2 and a molecular weight of 344.76 g/mol. Its IUPAC name is (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID94189199
Molecular FormulaC15H13ClN6O2
Molecular Weight344.76 g/mol
Exact Mass344.08
IUPAC Name(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C\c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H13ClN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-10(16)12-11(5-8)23-7-24-12/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3-
InChIKeyWECUEJWOBVVLEW-OQFOIZHKSA-N
XLogP1.97
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.97
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
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 24582943
(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
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341526
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 24582908
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97357656
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 17403320
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633071
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
CID 46518769
[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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of (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) is (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C\c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is WECUEJWOBVVLEW-OQFOIZHKSA-N. The full InChI is InChI=1S/C15H13ClN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-10(16)12-11(5-8)23-7-24-12/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3-.
What are the key properties of (Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 344.76 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 94189199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).