[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H21Cl2N7O2 — CID 30823925

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCc2nc(N)nc(N(C)C)n2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N7O2/c1-12-8-14(13(2)31(12)17-7-5-6-16(23)19(17)24)9-15(10-25)20(32)33-11-18-27-21(26)29-22(28-18)30(3)4/h5-9H,11H2,1-4H3,(H2,26,27,28,29)/b15-9+
InChIKeyOIVDFKFTMNJQGC-OQLLNIDSSA-N
MW486.36 g/mol
LogP3.88
Rot. Bonds6

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 30823925) has the molecular formula C22H21Cl2N7O2 and a molecular weight of 486.36 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID30823925
Molecular FormulaC22H21Cl2N7O2
Molecular Weight486.36 g/mol
Exact Mass485.11
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCc2nc(N)nc(N(C)C)n2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N7O2/c1-12-8-14(13(2)31(12)17-7-5-6-16(23)19(17)24)9-15(10-25)20(32)33-11-18-27-21(26)29-22(28-18)30(3)4/h5-9H,11H2,1-4H3,(H2,26,27,28,29)/b15-9+
InChIKeyOIVDFKFTMNJQGC-OQLLNIDSSA-N
XLogP3.88
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4833048
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46658155
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
(4-cyanophenyl)methyl (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225170
[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4876552
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 124548514
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 30823925) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCc2nc(N)nc(N(C)C)n2)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is OIVDFKFTMNJQGC-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H21Cl2N7O2/c1-12-8-14(13(2)31(12)17-7-5-6-16(23)19(17)24)9-15(10-25)20(32)33-11-18-27-21(26)29-22(28-18)30(3)4/h5-9H,11H2,1-4H3,(H2,26,27,28,29)/b15-9+.
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 486.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 30823925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).