1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C19H26Cl2N8O — CID 55792435

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55792435) has the molecular formula C19H26Cl2N8O and a molecular weight of 453.38 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
• PubChem CID: 55792435
• Molecular Formula: C19H26Cl2N8O
• Molecular Weight: 453.38 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
• SMILES: O=C(NCCCN1CCN(c2ncccn2)CC1)NCCNc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C19H26Cl2N8O/c20-15-13-16(21)17(27-14-15)22-6-7-26-19(30)25-5-2-8-28-9-11-29(12-10-28)18-23-3-1-4-24-18/h1,3-4,13-14H,2,5-12H2,(H,22,27)(H2,25,26,30)
• InChIKey: QBWUZNIWGOJLFA-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?

The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55792435) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?

The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)NCCNc1ncc(Cl)cc1Cl.

What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?

The InChIKey is QBWUZNIWGOJLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N8O/c20-15-13-16(21)17(27-14-15)22-6-7-26-19(30)25-5-2-8-28-9-11-29(12-10-28)18-23-3-1-4-24-18/h1,3-4,13-14H,2,5-12H2,(H,22,27)(H2,25,26,30).

What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 453.38 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55792435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).