1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C28H31N5O3 — CID 10184638

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 10184638) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 10184638
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(N(C)C)n2)c2ccccc12
• InChI: InChI=1S/C28H31N5O3/c1-28(2,3)18-11-13-24(35-6)22(17-18)31-27(34)30-21-12-14-23(20-10-8-7-9-19(20)21)36-25-15-16-29-26(32-25)33(4)5/h7-17H,1-6H3,(H2,30,31,34)
• InChIKey: OIUHZQNYMSWPAZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 10184638) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(N(C)C)n2)c2ccccc12.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is OIUHZQNYMSWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-28(2,3)18-11-13-24(35-6)22(17-18)31-27(34)30-21-12-14-23(20-10-8-7-9-19(20)21)36-25-15-16-29-26(32-25)33(4)5/h7-17H,1-6H3,(H2,30,31,34).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 485.59 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 10184638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).