[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate

C18H20N6O2 — CID 2572814

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIInChI=1S/C18H20N6O2/c1-3-12-7-4-5-8-13(12)20-18-22-15(21-17(19)23-18)11-26-16(25)14-9-6-10-24(14)2/h4-10H,3,11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyKPZKKCFIRJRWAW-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.46
Rot. Bonds6

About [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 2572814) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID2572814
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIInChI=1S/C18H20N6O2/c1-3-12-7-4-5-8-13(12)20-18-22-15(21-17(19)23-18)11-26-16(25)14-9-6-10-24(14)2/h4-10H,3,11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyKPZKKCFIRJRWAW-UHFFFAOYSA-N
XLogP2.46
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate (CID 2572814) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate is CCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is KPZKKCFIRJRWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-3-12-7-4-5-8-13(12)20-18-22-15(21-17(19)23-18)11-26-16(25)14-9-6-10-24(14)2/h4-10H,3,11H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2572814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).