4-pyrimidin-2-ylbut-3-ynamide

C8H7N3O — CID 170472431

IUPAC4-pyrimidin-2-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1ncccn1
InChIInChI=1S/C8H7N3O/c9-7(12)3-1-4-8-10-5-2-6-11-8/h2,5-6H,3H2,(H2,9,12)
InChIKeyDXPISSKSYLOOAL-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.30
Rot. Bonds1

About 4-pyrimidin-2-ylbut-3-ynamide

4-pyrimidin-2-ylbut-3-ynamide (PubChem CID 170472431) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-pyrimidin-2-ylbut-3-ynamide.

Molecular Properties

Compound Name4-pyrimidin-2-ylbut-3-ynamide
PubChem CID170472431
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-pyrimidin-2-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1ncccn1
InChIInChI=1S/C8H7N3O/c9-7(12)3-1-4-8-10-5-2-6-11-8/h2,5-6H,3H2,(H2,9,12)
InChIKeyDXPISSKSYLOOAL-UHFFFAOYSA-N
XLogP-0.30
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
4-(3-methoxy-2-pyridinyl)but-3-ynamide
CID 170472810
4-(4-pyridin-2-ylphenyl)but-3-ynamide
CID 170473846
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(4-methyl-2-pyridinyl)but-3-ynamide
CID 170472513
O-(3-pyrimidin-2-ylprop-2-ynyl)hydroxylamine
CID 22053322
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-quinoxalin-2-ylbut-3-ynamide
CID 170473225
6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170473118
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
CID 170472428
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylbut-3-ynamide?
The IUPAC name of 4-pyrimidin-2-ylbut-3-ynamide (CID 170472431) is 4-pyrimidin-2-ylbut-3-ynamide.
What is the SMILES notation for 4-pyrimidin-2-ylbut-3-ynamide?
The canonical SMILES for 4-pyrimidin-2-ylbut-3-ynamide is NC(=O)CC#Cc1ncccn1.
What is the InChIKey of 4-pyrimidin-2-ylbut-3-ynamide?
The InChIKey is DXPISSKSYLOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-7(12)3-1-4-8-10-5-2-6-11-8/h2,5-6H,3H2,(H2,9,12).
What are the key properties of 4-pyrimidin-2-ylbut-3-ynamide?
4-pyrimidin-2-ylbut-3-ynamide has a molecular weight of 161.16 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylbut-3-ynamide is sourced from PubChem (CID 170472431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).