1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C29H29ClN4O4 — CID 22217837

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217837) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217837
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1cc(OC)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1Cl
• InChI: InChI=1S/C29H29ClN4O4/c1-36-27-16-28(37-2)26(15-24(27)30)33-29(35)32-25-10-9-21(22-5-3-4-6-23(22)25)19-7-8-20(31-17-19)18-34-11-13-38-14-12-34/h3-10,15-17H,11-14,18H2,1-2H3,(H2,32,33,35)
• InChIKey: GQLCRASPHLJOAW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217837) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1cc(OC)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1Cl.

What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is GQLCRASPHLJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-36-27-16-28(37-2)26(15-24(27)30)33-29(35)32-25-10-9-21(22-5-3-4-6-23(22)25)19-7-8-20(31-17-19)18-34-11-13-38-14-12-34/h3-10,15-17H,11-14,18H2,1-2H3,(H2,32,33,35).

What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 533.03 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).