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

C17H18N6O2 — CID 2550328

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIInChI=1S/C17H18N6O2/c1-11-6-3-4-7-12(11)19-17-21-14(20-16(18)22-17)10-25-15(24)13-8-5-9-23(13)2/h3-9H,10H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyXBPVIDWSKBOIOM-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.20
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 2550328) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID2550328
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIInChI=1S/C17H18N6O2/c1-11-6-3-4-7-12(11)19-17-21-14(20-16(18)22-17)10-25-15(24)13-8-5-9-23(13)2/h3-9H,10H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyXBPVIDWSKBOIOM-UHFFFAOYSA-N
XLogP2.20
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.20
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-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate (CID 2550328) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is XBPVIDWSKBOIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11-6-3-4-7-12(11)19-17-21-14(20-16(18)22-17)10-25-15(24)13-8-5-9-23(13)2/h3-9H,10H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2550328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).