1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea

C20H22Cl2N6O — CID 86902415

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea (PubChem CID 86902415) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
• PubChem CID: 86902415
• Molecular Formula: C20H22Cl2N6O
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.12
• IUPAC Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
• SMILES: Cc1cc(C)n(Cc2cccc(NC(=O)NCCNc3ncc(Cl)cc3Cl)c2)n1
• InChI: InChI=1S/C20H22Cl2N6O/c1-13-8-14(2)28(27-13)12-15-4-3-5-17(9-15)26-20(29)24-7-6-23-19-18(22)10-16(21)11-25-19/h3-5,8-11H,6-7,12H2,1-2H3,(H,23,25)(H2,24,26,29)
• InChIKey: UJAMCZJYDKIJKH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea (CID 86902415) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea is Cc1cc(C)n(Cc2cccc(NC(=O)NCCNc3ncc(Cl)cc3Cl)c2)n1.

What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?

The InChIKey is UJAMCZJYDKIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c1-13-8-14(2)28(27-13)12-15-4-3-5-17(9-15)26-20(29)24-7-6-23-19-18(22)10-16(21)11-25-19/h3-5,8-11H,6-7,12H2,1-2H3,(H,23,25)(H2,24,26,29).

What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea has a molecular weight of 433.34 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 86902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).