2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one

C21H19FN4O2 — CID 21073982

IUPAC2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one
SMILESCC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(CC)c2=O)ccc1=O
InChIInChI=1S/C21H19FN4O2/c1-3-5-11-25-13-15(9-10-17(25)27)18-19(14-7-6-8-16(22)12-14)24-21(23)26(4-2)20(18)28/h6-10,12-13H,4,11H2,1-2H3,(H2,23,24)
InChIKeyGJOCPBPCEXMNGR-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.50
Rot. Bonds4

About 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one

2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one (PubChem CID 21073982) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one
PubChem CID21073982
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one
SMILESCC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(CC)c2=O)ccc1=O
InChIInChI=1S/C21H19FN4O2/c1-3-5-11-25-13-15(9-10-17(25)27)18-19(14-7-6-8-16(22)12-14)24-21(23)26(4-2)20(18)28/h6-10,12-13H,4,11H2,1-2H3,(H2,23,24)
InChIKeyGJOCPBPCEXMNGR-UHFFFAOYSA-N
XLogP2.50
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one (CID 21073982) is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one is CC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(CC)c2=O)ccc1=O.
What is the InChIKey of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one?
The InChIKey is GJOCPBPCEXMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-3-5-11-25-13-15(9-10-17(25)27)18-19(14-7-6-8-16(22)12-14)24-21(23)26(4-2)20(18)28/h6-10,12-13H,4,11H2,1-2H3,(H2,23,24).
What are the key properties of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one?
2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one has a molecular weight of 378.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 21073982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).