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

C20H17FN4O2 — CID 21073983

IUPAC2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one
SMILESCC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(C)c2=O)ccc1=O
InChIInChI=1S/C20H17FN4O2/c1-3-4-10-25-12-14(8-9-16(25)26)17-18(13-6-5-7-15(21)11-13)23-20(22)24(2)19(17)27/h5-9,11-12H,10H2,1-2H3,(H2,22,23)
InChIKeyUIKKQHOGOVELQQ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.02
Rot. Bonds3

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

2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one (PubChem CID 21073983) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one
PubChem CID21073983
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one
SMILESCC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(C)c2=O)ccc1=O
InChIInChI=1S/C20H17FN4O2/c1-3-4-10-25-12-14(8-9-16(25)26)17-18(13-6-5-7-15(21)11-13)23-20(22)24(2)19(17)27/h5-9,11-12H,10H2,1-2H3,(H2,22,23)
InChIKeyUIKKQHOGOVELQQ-UHFFFAOYSA-N
XLogP2.02
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.02
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)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one (CID 21073983) is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one is CC#CCn1cc(-c2c(-c3cccc(F)c3)nc(N)n(C)c2=O)ccc1=O.
What is the InChIKey of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The InChIKey is UIKKQHOGOVELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-3-4-10-25-12-14(8-9-16(25)26)17-18(13-6-5-7-15(21)11-13)23-20(22)24(2)19(17)27/h5-9,11-12H,10H2,1-2H3,(H2,22,23).
What are the key properties of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one?
2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one has a molecular weight of 364.38 g/mol, XLogP of 2.02, 3 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)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 21073983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).