3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

C21H35Cl2N7O — CID 25052178

About 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 25052178) has the molecular formula C21H35Cl2N7O and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
• PubChem CID: 25052178
• Molecular Formula: C21H35Cl2N7O
• Molecular Weight: 472.47 g/mol
• Exact Mass: 471.23
• IUPAC Name: 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
• SMILES: CCNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)n1
• InChI: InChI=1S/C21H35Cl2N7O/c1-4-24-20-26-18(23)17(22)19(27-20)30-13-11-29(12-14-30)10-9-15-5-7-16(8-6-15)25-21(31)28(2)3/h15-16H,4-14H2,1-3H3,(H,25,31)(H,24,26,27)
• InChIKey: RMGVDYOEGVJFQW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 25052178) is 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is CCNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)n1.

What is the InChIKey of 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The InChIKey is RMGVDYOEGVJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl2N7O/c1-4-24-20-26-18(23)17(22)19(27-20)30-13-11-29(12-14-30)10-9-15-5-7-16(8-6-15)25-21(31)28(2)3/h15-16H,4-14H2,1-3H3,(H,25,31)(H,24,26,27).

What are the key properties of 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 472.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 25052178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).