(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C22H22N6O3 — CID 8965631

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H22N6O3/c1-14-11-18(15(2)28(14)12-17-9-6-10-30-17)20(29)31-13-19-25-21(23)27-22(26-19)24-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyGVFHJAIXSNOXOT-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.61
Rot. Bonds7

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8965631) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8965631
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H22N6O3/c1-14-11-18(15(2)28(14)12-17-9-6-10-30-17)20(29)31-13-19-25-21(23)27-22(26-19)24-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyGVFHJAIXSNOXOT-UHFFFAOYSA-N
XLogP3.61
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8965631) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c(C)n1Cc1ccco1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is GVFHJAIXSNOXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-11-18(15(2)28(14)12-17-9-6-10-30-17)20(29)31-13-19-25-21(23)27-22(26-19)24-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8965631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).