[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C24H24N6O5 — CID 24582928

IUPAC[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C(\C#N)c3nc(N)nc(N(C)C)n3)cc2OC)cc1OC
InChIInChI=1S/C24H24N6O5/c1-30(2)24-28-21(27-23(26)29-24)16(13-25)10-14-6-8-18(19(11-14)33-4)35-22(31)15-7-9-17(32-3)20(12-15)34-5/h6-12H,1-5H3,(H2,26,27,28,29)/b16-10+
InChIKeySWGCKRSXZNTXDU-MHWRWJLKSA-N
MW476.49 g/mol
LogP2.83
Rot. Bonds8

About [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 24582928) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID24582928
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C(\C#N)c3nc(N)nc(N(C)C)n3)cc2OC)cc1OC
InChIInChI=1S/C24H24N6O5/c1-30(2)24-28-21(27-23(26)29-24)16(13-25)10-14-6-8-18(19(11-14)33-4)35-22(31)15-7-9-17(32-3)20(12-15)34-5/h6-12H,1-5H3,(H2,26,27,28,29)/b16-10+
InChIKeySWGCKRSXZNTXDU-MHWRWJLKSA-N
XLogP2.83
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 24582943
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
2-[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 24583104
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 24582928) is [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C(\C#N)c3nc(N)nc(N(C)C)n3)cc2OC)cc1OC.
What is the InChIKey of [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is SWGCKRSXZNTXDU-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-30(2)24-28-21(27-23(26)29-24)16(13-25)10-14-6-8-18(19(11-14)33-4)35-22(31)15-7-9-17(32-3)20(12-15)34-5/h6-12H,1-5H3,(H2,26,27,28,29)/b16-10+.
What are the key properties of [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 476.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 24582928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).