1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea

C28H31N5O4 — CID 139948279

About 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea

1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 139948279) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
• PubChem CID: 139948279
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
• SMILES: CCn1c(=O)c(NC(=O)Nc2c(C)cc(N)cc2C)c(-c2cccc(OCCCO)c2)c2cccnc21
• InChI: InChI=1S/C28H31N5O4/c1-4-33-26-22(10-6-11-30-26)23(19-8-5-9-21(16-19)37-13-7-12-34)25(27(33)35)32-28(36)31-24-17(2)14-20(29)15-18(24)3/h5-6,8-11,14-16,34H,4,7,12-13,29H2,1-3H3,(H2,31,32,36)
• InChIKey: IYUXBXVERDYDGP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 131.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?

The IUPAC name of 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea (CID 139948279) is 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea.

What is the SMILES notation for 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?

The canonical SMILES for 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea is CCn1c(=O)c(NC(=O)Nc2c(C)cc(N)cc2C)c(-c2cccc(OCCCO)c2)c2cccnc21.

What is the InChIKey of 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?

The InChIKey is IYUXBXVERDYDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-4-33-26-22(10-6-11-30-26)23(19-8-5-9-21(16-19)37-13-7-12-34)25(27(33)35)32-28(36)31-24-17(2)14-20(29)15-18(24)3/h5-6,8-11,14-16,34H,4,7,12-13,29H2,1-3H3,(H2,31,32,36).

What are the key properties of 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?

1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 501.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-2,6-dimethylphenyl)-3-[1-ethyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 139948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).