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

C24H20N4O5 — CID 46355923

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (PubChem CID 46355923) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(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-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
• PubChem CID: 46355923
• Molecular Formula: C24H20N4O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.14
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
• SMILES: O=C(Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H20N4O5/c29-23-14-18(25-22-6-1-2-9-28(22)23)15-33-19-5-3-4-16(12-19)26-24(30)27-17-7-8-20-21(13-17)32-11-10-31-20/h1-9,12-14H,10-11,15H2,(H2,26,27,30)
• InChIKey: VFUSTKVIZMMZIV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.69
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-[3-[(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-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (CID 46355923) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(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-[3-[(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-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is O=C(Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is VFUSTKVIZMMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c29-23-14-18(25-22-6-1-2-9-28(22)23)15-33-19-5-3-4-16(12-19)26-24(30)27-17-7-8-20-21(13-17)32-11-10-31-20/h1-9,12-14H,10-11,15H2,(H2,26,27,30).

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea has a molecular weight of 444.45 g/mol, XLogP of 3.69, 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-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is sourced from PubChem (CID 46355923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).