1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione

C11H10FN3O2 — CID 63554432

IUPAC1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESNc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H10FN3O2/c12-9-6-15(11(17)14-10(9)16)5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H,14,16,17)
InChIKeySLSGUCGJXBLBMC-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.31
Rot. Bonds2

About 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione

1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 63554432) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID63554432
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESNc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H10FN3O2/c12-9-6-15(11(17)14-10(9)16)5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H,14,16,17)
InChIKeySLSGUCGJXBLBMC-UHFFFAOYSA-N
XLogP0.31
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione (CID 63554432) is 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione is Nc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is SLSGUCGJXBLBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-9-6-15(11(17)14-10(9)16)5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H,14,16,17).
What are the key properties of 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 235.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 63554432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).