[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C23H21N7O3 — CID 27357589

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 27357589) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

• Compound Name: [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• PubChem CID: 27357589
• Molecular Formula: C23H21N7O3
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.17
• IUPAC Name: [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• SMILES: Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)n2)cc1
• InChI: InChI=1S/C23H21N7O3/c1-13-4-7-15(8-5-13)25-23-28-18(27-22(24)29-23)12-33-21(32)14-6-9-16-17(11-14)26-19-3-2-10-30(19)20(16)31/h4-9,11H,2-3,10,12H2,1H3,(H3,24,25,27,28,29)
• InChIKey: XSKJXXVBAZRMET-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 27357589) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)n2)cc1.

What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The InChIKey is XSKJXXVBAZRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-13-4-7-15(8-5-13)25-23-28-18(27-22(24)29-23)12-33-21(32)14-6-9-16-17(11-14)26-19-3-2-10-30(19)20(16)31/h4-9,11H,2-3,10,12H2,1H3,(H3,24,25,27,28,29).

What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 27357589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).