1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

C25H22N4O5 — CID 135429180

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (PubChem CID 135429180) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• PubChem CID: 135429180
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C25H22N4O5/c1-32-20-9-5-4-8-19(20)27-25(31)29(13-16-10-11-21-22(12-16)34-15-33-21)14-23-26-18-7-3-2-6-17(18)24(30)28-23/h2-12H,13-15H2,1H3,(H,27,31)(H,26,28,30)
• InChIKey: HGKBGSQZYFZUJE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (CID 135429180) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?

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

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea has a molecular weight of 458.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is sourced from PubChem (CID 135429180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).