1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea

C16H16N4O — CID 107654438

IUPAC1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea
SMILESNCC#Cc1cccc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H16N4O/c17-11-5-9-14-8-4-10-15(19-14)20-16(21)18-12-13-6-2-1-3-7-13/h1-4,6-8,10H,11-12,17H2,(H2,18,19,20,21)
InChIKeyYCXUQEKLLDJWCX-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.71
Rot. Bonds3

About 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea

1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea (PubChem CID 107654438) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea.

Molecular Properties

Compound Name1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea
PubChem CID107654438
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea
SMILESNCC#Cc1cccc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H16N4O/c17-11-5-9-14-8-4-10-15(19-14)20-16(21)18-12-13-6-2-1-3-7-13/h1-4,6-8,10H,11-12,17H2,(H2,18,19,20,21)
InChIKeyYCXUQEKLLDJWCX-UHFFFAOYSA-N
XLogP1.71
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]pyridine-2-carboxamide
CID 60814077
1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
CID 107654436
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002399
1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
CID 60814714
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide
CID 60814076
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 60812906
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 60813067
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-chloro-2-fluorobenzamide
CID 81267639
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-fluoro-2-hydroxybenzamide
CID 115299483
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-ethylthiophene-2-carboxamide
CID 79975351
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-1-ethylpyrrole-2-carboxamide
CID 60813066
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-chloro-2-methylbenzamide
CID 82874779

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea?
The IUPAC name of 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea (CID 107654438) is 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea.
What is the SMILES notation for 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea?
The canonical SMILES for 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea is NCC#Cc1cccc(NC(=O)NCc2ccccc2)n1.
What is the InChIKey of 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea?
The InChIKey is YCXUQEKLLDJWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-11-5-9-14-8-4-10-15(19-14)20-16(21)18-12-13-6-2-1-3-7-13/h1-4,6-8,10H,11-12,17H2,(H2,18,19,20,21).
What are the key properties of 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea?
1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea has a molecular weight of 280.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea is sourced from PubChem (CID 107654438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).