[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C22H19N7O3 — CID 46822486

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1
InChIInChI=1S/C22H19N7O3/c1-13-7-3-4-8-16(13)25-22-27-17(26-21(24)28-22)12-31-20(30)18-14(2)32-19(15(18)11-23)29-9-5-6-10-29/h3-10H,12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyNJBJRNWBFCANNF-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.43
Rot. Bonds6

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 46822486) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID46822486
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1
InChIInChI=1S/C22H19N7O3/c1-13-7-3-4-8-16(13)25-22-27-17(26-21(24)28-22)12-31-20(30)18-14(2)32-19(15(18)11-23)29-9-5-6-10-29/h3-10H,12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyNJBJRNWBFCANNF-UHFFFAOYSA-N
XLogP3.43
TPSA144.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 46822486) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is NJBJRNWBFCANNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-13-7-3-4-8-16(13)25-22-27-17(26-21(24)28-22)12-31-20(30)18-14(2)32-19(15(18)11-23)29-9-5-6-10-29/h3-10H,12H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 46822486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).