3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea

C17H15Cl2FN4O2 — CID 21111143

About 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea (PubChem CID 21111143) has the molecular formula C17H15Cl2FN4O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea.

Molecular Properties

• Compound Name: 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea
• PubChem CID: 21111143
• Molecular Formula: C17H15Cl2FN4O2
• Molecular Weight: 397.24 g/mol
• Exact Mass: 396.06
• IUPAC Name: 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea
• SMILES: CC(Oc1cc(C#CCNC(N)=O)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C17H15Cl2FN4O2/c1-9(14-11(18)4-5-12(20)15(14)19)26-13-7-10(8-24-16(13)21)3-2-6-23-17(22)25/h4-5,7-9H,6H2,1H3,(H2,21,24)(H3,22,23,25)
• InChIKey: JFHVYKSDKWXQOP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.24
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea?

The IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea (CID 21111143) is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea.

What is the SMILES notation for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea?

The canonical SMILES for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea is CC(Oc1cc(C#CCNC(N)=O)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea?

The InChIKey is JFHVYKSDKWXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O2/c1-9(14-11(18)4-5-12(20)15(14)19)26-13-7-10(8-24-16(13)21)3-2-6-23-17(22)25/h4-5,7-9H,6H2,1H3,(H2,21,24)(H3,22,23,25).

What are the key properties of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea?

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea has a molecular weight of 397.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea is sourced from PubChem (CID 21111143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).