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

C25H21FN4O2 — CID 23020491

IUPAC2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(Cc3ccccc3)c2)c1=O
InChIInChI=1S/C25H21FN4O2/c1-2-13-30-24(32)22(23(28-25(30)27)18-9-6-10-20(26)14-18)19-11-12-21(31)29(16-19)15-17-7-4-3-5-8-17/h2-12,14,16H,1,13,15H2,(H2,27,28)
InChIKeyYWEGVYLICUJBIK-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.69
Rot. Bonds6

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

2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one (PubChem CID 23020491) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
PubChem CID23020491
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(Cc3ccccc3)c2)c1=O
InChIInChI=1S/C25H21FN4O2/c1-2-13-30-24(32)22(23(28-25(30)27)18-9-6-10-20(26)14-18)19-11-12-21(31)29(16-19)15-17-7-4-3-5-8-17/h2-12,14,16H,1,13,15H2,(H2,27,28)
InChIKeyYWEGVYLICUJBIK-UHFFFAOYSA-N
XLogP3.69
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one (CID 23020491) is 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-amino-5-(1-benzyl-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(Cc3ccccc3)c2)c1=O.
What is the InChIKey of 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
The InChIKey is YWEGVYLICUJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-2-13-30-24(32)22(23(28-25(30)27)18-9-6-10-20(26)14-18)19-11-12-21(31)29(16-19)15-17-7-4-3-5-8-17/h2-12,14,16H,1,13,15H2,(H2,27,28).
What are the key properties of 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one?
2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one has a molecular weight of 428.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 23020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).