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

C13H17N3O2 — CID 54922728

IUPAC1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
SMILESCCCCNC(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C13H17N3O2/c1-2-3-9-14-13(18)16-12-8-4-6-11(15-12)7-5-10-17/h4,6,8,17H,2-3,9-10H2,1H3,(H2,14,15,16,18)
InChIKeyALPLIWPRBWAVSV-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.35
Rot. Bonds4

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

1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea (PubChem CID 54922728) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
PubChem CID54922728
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
SMILESCCCCNC(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C13H17N3O2/c1-2-3-9-14-13(18)16-12-8-4-6-11(15-12)7-5-10-17/h4,6,8,17H,2-3,9-10H2,1H3,(H2,14,15,16,18)
InChIKeyALPLIWPRBWAVSV-UHFFFAOYSA-N
XLogP1.35
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The IUPAC name of 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea (CID 54922728) is 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The canonical SMILES for 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea is CCCCNC(=O)Nc1cccc(C#CCO)n1.
What is the InChIKey of 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
The InChIKey is ALPLIWPRBWAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-9-14-13(18)16-12-8-4-6-11(15-12)7-5-10-17/h4,6,8,17H,2-3,9-10H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea?
1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea has a molecular weight of 247.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea is sourced from PubChem (CID 54922728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).