1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea

C11H13N3O2 — CID 60814714

IUPAC1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C11H13N3O2/c1-2-12-11(16)14-10-7-3-5-9(13-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H2,12,13,14,16)
InChIKeyZLIATLSXUWXOJC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.57
Rot. Bonds2

About 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea

1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea (PubChem CID 60814714) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
PubChem CID60814714
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C11H13N3O2/c1-2-12-11(16)14-10-7-3-5-9(13-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H2,12,13,14,16)
InChIKeyZLIATLSXUWXOJC-UHFFFAOYSA-N
XLogP0.57
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea (CID 60814714) is 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea is CCNC(=O)Nc1cccc(C#CCO)n1.
What is the InChIKey of 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The InChIKey is ZLIATLSXUWXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-12-11(16)14-10-7-3-5-9(13-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3,(H2,12,13,14,16).
What are the key properties of 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea has a molecular weight of 219.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea is sourced from PubChem (CID 60814714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).