1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

C26H25ClN6O4 — CID 58397103

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (PubChem CID 58397103) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• PubChem CID: 58397103
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• SMILES: CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2C)n1
• InChI: InChI=1S/C26H25ClN6O4/c1-5-23-29-14-30-24(33-23)17-7-6-10-28-25(17)37-20-9-8-16(11-15(20)2)31-26(34)32-19-12-18(27)21(35-3)13-22(19)36-4/h6-14H,5H2,1-4H3,(H2,31,32,34)
• InChIKey: HXMOMDBANBEXLH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 120.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (CID 58397103) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2C)n1.

What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The InChIKey is HXMOMDBANBEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-5-23-29-14-30-24(33-23)17-7-6-10-28-25(17)37-20-9-8-16(11-15(20)2)31-26(34)32-19-12-18(27)21(35-3)13-22(19)36-4/h6-14H,5H2,1-4H3,(H2,31,32,34).

What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea has a molecular weight of 520.98 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is sourced from PubChem (CID 58397103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).