1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione

C11H9BrFN3O2 — CID 115557364

IUPAC1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESNc1cc(Cn2cc(F)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C11H9BrFN3O2/c12-7-2-1-6(3-9(7)14)4-16-5-8(13)10(17)15-11(16)18/h1-3,5H,4,14H2,(H,15,17,18)
InChIKeyPBXDRUZULNVJCY-UHFFFAOYSA-N
MW314.11 g/mol
LogP1.07
Rot. Bonds2

About 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione

1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 115557364) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID115557364
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESNc1cc(Cn2cc(F)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C11H9BrFN3O2/c12-7-2-1-6(3-9(7)14)4-16-5-8(13)10(17)15-11(16)18/h1-3,5H,4,14H2,(H,15,17,18)
InChIKeyPBXDRUZULNVJCY-UHFFFAOYSA-N
XLogP1.07
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione (CID 115557364) is 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione is Nc1cc(Cn2cc(F)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is PBXDRUZULNVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c12-7-2-1-6(3-9(7)14)4-16-5-8(13)10(17)15-11(16)18/h1-3,5H,4,14H2,(H,15,17,18).
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione?
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 314.11 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 115557364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).