1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea

C25H22N4O5 — CID 46356560

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (PubChem CID 46356560) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
• PubChem CID: 46356560
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
• SMILES: Cc1ccc2nc(COc3ccccc3NC(=O)Nc3ccc4c(c3)OCCO4)cc(=O)n2c1
• InChI: InChI=1S/C25H22N4O5/c1-16-6-9-23-26-18(13-24(30)29(23)14-16)15-34-20-5-3-2-4-19(20)28-25(31)27-17-7-8-21-22(12-17)33-11-10-32-21/h2-9,12-14H,10-11,15H2,1H3,(H2,27,28,31)
• InChIKey: AHGDUQWPKQVKKD-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (CID 46356560) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is Cc1ccc2nc(COc3ccccc3NC(=O)Nc3ccc4c(c3)OCCO4)cc(=O)n2c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?

The InChIKey is AHGDUQWPKQVKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-6-9-23-26-18(13-24(30)29(23)14-16)15-34-20-5-3-2-4-19(20)28-25(31)27-17-7-8-21-22(12-17)33-11-10-32-21/h2-9,12-14H,10-11,15H2,1H3,(H2,27,28,31).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea has a molecular weight of 458.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is sourced from PubChem (CID 46356560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).