5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

C18H15FN4O3 — CID 4243406

IUPAC5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESNc1cccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H15FN4O3/c19-12-6-4-11(5-7-12)10-23-17(25)15(16(24)22-18(23)26)9-21-14-3-1-2-13(20)8-14/h1-9,25H,10,20H2,(H,22,24,26)/b21-9+
InChIKeyVETJYCXUDMQLPB-ZVBGSRNCSA-N
MW354.34 g/mol
LogP1.76
Rot. Bonds4

About 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4243406) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4243406
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESNc1cccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H15FN4O3/c19-12-6-4-11(5-7-12)10-23-17(25)15(16(24)22-18(23)26)9-21-14-3-1-2-13(20)8-14/h1-9,25H,10,20H2,(H,22,24,26)/b21-9+
InChIKeyVETJYCXUDMQLPB-ZVBGSRNCSA-N
XLogP1.76
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (CID 4243406) is 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is Nc1cccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VETJYCXUDMQLPB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-12-6-4-11(5-7-12)10-23-17(25)15(16(24)22-18(23)26)9-21-14-3-1-2-13(20)8-14/h1-9,25H,10,20H2,(H,22,24,26)/b21-9+.
What are the key properties of 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 354.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4243406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).