N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C34H27N5O6 — CID 46247440

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46247440) has the molecular formula C34H27N5O6 and a molecular weight of 601.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 46247440
• Molecular Formula: C34H27N5O6
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• SMILES: Cc1cccc2nc(Cn3c(=O)n(Cc4ccc(C(=O)NCc5ccc6c(c5)OCO6)cc4)c(=O)c4ccccc43)cc(=O)n12
• InChI: InChI=1S/C34H27N5O6/c1-21-5-4-8-30-36-25(16-31(40)39(21)30)19-37-27-7-3-2-6-26(27)33(42)38(34(37)43)18-22-9-12-24(13-10-22)32(41)35-17-23-11-14-28-29(15-23)45-20-44-28/h2-16H,17-20H2,1H3,(H,35,41)
• InChIKey: QEAFWQJDASCQNL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 125.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 46247440) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is Cc1cccc2nc(Cn3c(=O)n(Cc4ccc(C(=O)NCc5ccc6c(c5)OCO6)cc4)c(=O)c4ccccc43)cc(=O)n12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is QEAFWQJDASCQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O6/c1-21-5-4-8-30-36-25(16-31(40)39(21)30)19-37-27-7-3-2-6-26(27)33(42)38(34(37)43)18-22-9-12-24(13-10-22)32(41)35-17-23-11-14-28-29(15-23)45-20-44-28/h2-16H,17-20H2,1H3,(H,35,41).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 601.62 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).