4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

C21H21FN6O2 — CID 86578852

IUPAC4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O
InChIInChI=1S/C21H21FN6O2/c1-27-20(28-10-12-30-13-11-28)18(19(23)24-21(27)29)26-25-17-8-4-15(5-9-17)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H2,23,24,29)/b26-25+
InChIKeyKOBDQFCPVRYILE-OCEACIFDSA-N
MW408.44 g/mol
LogP3.42
Rot. Bonds4

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

4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (PubChem CID 86578852) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
PubChem CID86578852
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCOCC2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O
InChIInChI=1S/C21H21FN6O2/c1-27-20(28-10-12-30-13-11-28)18(19(23)24-21(27)29)26-25-17-8-4-15(5-9-17)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H2,23,24,29)/b26-25+
InChIKeyKOBDQFCPVRYILE-OCEACIFDSA-N
XLogP3.42
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (CID 86578852) is 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is Cn1c(N2CCOCC2)c(/N=N/c2ccc(-c3ccc(F)cc3)cc2)c(N)nc1=O.
What is the InChIKey of 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The InChIKey is KOBDQFCPVRYILE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-27-20(28-10-12-30-13-11-28)18(19(23)24-21(27)29)26-25-17-8-4-15(5-9-17)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H2,23,24,29)/b26-25+.
What are the key properties of 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one has a molecular weight of 408.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-(4-fluorophenyl)phenyl]diazenyl]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 86578852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).