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

C20H17N7O2 — CID 9327552

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cnc4ccccc4n3)n2)cc1
InChIInChI=1S/C20H17N7O2/c1-12-6-8-13(9-7-12)23-20-26-17(25-19(21)27-20)11-29-18(28)16-10-22-14-4-2-3-5-15(14)24-16/h2-10H,11H2,1H3,(H3,21,23,25,26,27)
InChIKeyDPTLRVMBLVQLPN-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.81
Rot. Bonds5

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate (PubChem CID 9327552) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate
PubChem CID9327552
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cnc4ccccc4n3)n2)cc1
InChIInChI=1S/C20H17N7O2/c1-12-6-8-13(9-7-12)23-20-26-17(25-19(21)27-20)11-29-18(28)16-10-22-14-4-2-3-5-15(14)24-16/h2-10H,11H2,1H3,(H3,21,23,25,26,27)
InChIKeyDPTLRVMBLVQLPN-UHFFFAOYSA-N
XLogP2.81
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate (CID 9327552) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3cnc4ccccc4n3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate?
The InChIKey is DPTLRVMBLVQLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-12-6-8-13(9-7-12)23-20-26-17(25-19(21)27-20)11-29-18(28)16-10-22-14-4-2-3-5-15(14)24-16/h2-10H,11H2,1H3,(H3,21,23,25,26,27).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate is sourced from PubChem (CID 9327552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).