1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea

C29H32N4O6 — CID 139946697

About 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea

1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea (PubChem CID 139946697) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea
• PubChem CID: 139946697
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea
• SMILES: CCCCn1c(=O)c(NC(=O)Nc2c(OC)cc(OC)cc2OC)c(-c2cccc(OC)c2)c2cccnc21
• InChI: InChI=1S/C29H32N4O6/c1-6-7-14-33-27-21(12-9-13-30-27)24(18-10-8-11-19(15-18)36-2)26(28(33)34)32-29(35)31-25-22(38-4)16-20(37-3)17-23(25)39-5/h8-13,15-17H,6-7,14H2,1-5H3,(H2,31,32,35)
• InChIKey: PWKJGQZXPLJKKN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea?

The IUPAC name of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea (CID 139946697) is 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea?

The canonical SMILES for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea is CCCCn1c(=O)c(NC(=O)Nc2c(OC)cc(OC)cc2OC)c(-c2cccc(OC)c2)c2cccnc21.

What is the InChIKey of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea?

The InChIKey is PWKJGQZXPLJKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-6-7-14-33-27-21(12-9-13-30-27)24(18-10-8-11-19(15-18)36-2)26(28(33)34)32-29(35)31-25-22(38-4)16-20(37-3)17-23(25)39-5/h8-13,15-17H,6-7,14H2,1-5H3,(H2,31,32,35).

What are the key properties of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea?

1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea has a molecular weight of 532.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea is sourced from PubChem (CID 139946697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).