4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one

C23H17F2N5O — CID 86578897

IUPAC4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one
SMILESCn1c(-c2ccc(F)cc2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O
InChIInChI=1S/C23H17F2N5O/c1-30-21(16-4-10-18(25)11-5-16)20(22(26)27-23(30)31)29-28-19-12-6-15(7-13-19)14-2-8-17(24)9-3-14/h2-13H,1H3,(H2,26,27,31)/b29-28+
InChIKeyKXCVXZMDSWBKJB-ZQHSETAFSA-N
MW417.42 g/mol
LogP5.39
Rot. Bonds4

About 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one

4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one (PubChem CID 86578897) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one
PubChem CID86578897
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one
SMILESCn1c(-c2ccc(F)cc2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O
InChIInChI=1S/C23H17F2N5O/c1-30-21(16-4-10-18(25)11-5-16)20(22(26)27-23(30)31)29-28-19-12-6-15(7-13-19)14-2-8-17(24)9-3-14/h2-13H,1H3,(H2,26,27,31)/b29-28+
InChIKeyKXCVXZMDSWBKJB-ZQHSETAFSA-N
XLogP5.39
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one?
The IUPAC name of 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one (CID 86578897) is 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one is Cn1c(-c2ccc(F)cc2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O.
What is the InChIKey of 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one?
The InChIKey is KXCVXZMDSWBKJB-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H17F2N5O/c1-30-21(16-4-10-18(25)11-5-16)20(22(26)27-23(30)31)29-28-19-12-6-15(7-13-19)14-2-8-17(24)9-3-14/h2-13H,1H3,(H2,26,27,31)/b29-28+.
What are the key properties of 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one?
4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one has a molecular weight of 417.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 86578897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).