3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea

C22H23Cl2N5O3 — CID 69211139

About 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea

3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea (PubChem CID 69211139) has the molecular formula C22H23Cl2N5O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
• PubChem CID: 69211139
• Molecular Formula: C22H23Cl2N5O3
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.12
• IUPAC Name: 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
• SMILES: COCC(C)Nc1nccc(N(C(=O)Nc2cc(Cl)ccc2Cl)c2ccc(OC)cc2)n1
• InChI: InChI=1S/C22H23Cl2N5O3/c1-14(13-31-2)26-21-25-11-10-20(28-21)29(16-5-7-17(32-3)8-6-16)22(30)27-19-12-15(23)4-9-18(19)24/h4-12,14H,13H2,1-3H3,(H,27,30)(H,25,26,28)
• InChIKey: SMDMYDZZUYDBQL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea (CID 69211139) is 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea is COCC(C)Nc1nccc(N(C(=O)Nc2cc(Cl)ccc2Cl)c2ccc(OC)cc2)n1.

What is the InChIKey of 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?

The InChIKey is SMDMYDZZUYDBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3/c1-14(13-31-2)26-21-25-11-10-20(28-21)29(16-5-7-17(32-3)8-6-16)22(30)27-19-12-15(23)4-9-18(19)24/h4-12,14H,13H2,1-3H3,(H,27,30)(H,25,26,28).

What are the key properties of 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?

3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea has a molecular weight of 476.36 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69211139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).