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

C15H13BrN6O2 — CID 17479840

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C15H13BrN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-11-12(5-10(8)16)24-7-23-11/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3+
InChIKeyIZXKIGAHLPOMMU-YCRREMRBSA-N
MW389.21 g/mol
LogP2.08
Rot. Bonds3

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 17479840) has the molecular formula C15H13BrN6O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID17479840
Molecular FormulaC15H13BrN6O2
Molecular Weight389.21 g/mol
Exact Mass388.03
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C15H13BrN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-11-12(5-10(8)16)24-7-23-11/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3+
InChIKeyIZXKIGAHLPOMMU-YCRREMRBSA-N
XLogP2.08
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.08
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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 94189199
(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-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
(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-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97357656
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of (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) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2cc3c(cc2Br)OCO3)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is IZXKIGAHLPOMMU-YCRREMRBSA-N. The full InChI is InChI=1S/C15H13BrN6O2/c1-22(2)15-20-13(19-14(18)21-15)9(6-17)3-8-4-11-12(5-10(8)16)24-7-23-11/h3-5H,7H2,1-2H3,(H2,18,19,20,21)/b9-3+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 389.21 g/mol, XLogP of 2.08, 3 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-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 17479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).