4-(2-fluoropyrimidin-5-yl)but-3-ynamide

C8H6FN3O — CID 170472464

IUPAC4-(2-fluoropyrimidin-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cnc(F)nc1
InChIInChI=1S/C8H6FN3O/c9-8-11-4-6(5-12-8)2-1-3-7(10)13/h4-5H,3H2,(H2,10,13)
InChIKeyXNHAKHCBKJWEMC-UHFFFAOYSA-N
MW179.15 g/mol
LogP-0.16
Rot. Bonds1

About 4-(2-fluoropyrimidin-5-yl)but-3-ynamide

4-(2-fluoropyrimidin-5-yl)but-3-ynamide (PubChem CID 170472464) has the molecular formula C8H6FN3O and a molecular weight of 179.15 g/mol. Its IUPAC name is 4-(2-fluoropyrimidin-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-fluoropyrimidin-5-yl)but-3-ynamide
PubChem CID170472464
Molecular FormulaC8H6FN3O
Molecular Weight179.15 g/mol
Exact Mass179.05
IUPAC Name4-(2-fluoropyrimidin-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cnc(F)nc1
InChIInChI=1S/C8H6FN3O/c9-8-11-4-6(5-12-8)2-1-3-7(10)13/h4-5H,3H2,(H2,10,13)
InChIKeyXNHAKHCBKJWEMC-UHFFFAOYSA-N
XLogP-0.16
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-0.16
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-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(5-amino-3-pyridinyl)but-3-ynamide
CID 170472473
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
CID 170473000

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropyrimidin-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-fluoropyrimidin-5-yl)but-3-ynamide (CID 170472464) is 4-(2-fluoropyrimidin-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-fluoropyrimidin-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-fluoropyrimidin-5-yl)but-3-ynamide is NC(=O)CC#Cc1cnc(F)nc1.
What is the InChIKey of 4-(2-fluoropyrimidin-5-yl)but-3-ynamide?
The InChIKey is XNHAKHCBKJWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O/c9-8-11-4-6(5-12-8)2-1-3-7(10)13/h4-5H,3H2,(H2,10,13).
What are the key properties of 4-(2-fluoropyrimidin-5-yl)but-3-ynamide?
4-(2-fluoropyrimidin-5-yl)but-3-ynamide has a molecular weight of 179.15 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropyrimidin-5-yl)but-3-ynamide is sourced from PubChem (CID 170472464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).