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

C22H19FN4O2 — CID 21073986

IUPAC2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CC#CC)c2)c1=O
InChIInChI=1S/C22H19FN4O2/c1-3-5-12-26-14-16(9-10-18(26)28)19-20(15-7-6-8-17(23)13-15)25-22(24)27(11-4-2)21(19)29/h4,6-10,13-14H,2,11-12H2,1H3,(H2,24,25)
InChIKeyJCBYOGRJPDOVDP-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.67
Rot. Bonds5

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

2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one (PubChem CID 21073986) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
PubChem CID21073986
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CC#CC)c2)c1=O
InChIInChI=1S/C22H19FN4O2/c1-3-5-12-26-14-16(9-10-18(26)28)19-20(15-7-6-8-17(23)13-15)25-22(24)27(11-4-2)21(19)29/h4,6-10,13-14H,2,11-12H2,1H3,(H2,24,25)
InChIKeyJCBYOGRJPDOVDP-UHFFFAOYSA-N
XLogP2.67
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one (CID 21073986) is 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one is C=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CC#CC)c2)c1=O.
What is the InChIKey of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The InChIKey is JCBYOGRJPDOVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-3-5-12-26-14-16(9-10-18(26)28)19-20(15-7-6-8-17(23)13-15)25-22(24)27(11-4-2)21(19)29/h4,6-10,13-14H,2,11-12H2,1H3,(H2,24,25).
What are the key properties of 2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
2-amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one has a molecular weight of 390.42 g/mol, XLogP of 2.67, 5 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-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 21073986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).