1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione

C17H20BrN3O3 — CID 2840781

IUPAC1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20BrN3O3/c1-2-3-4-5-10-19-11-14-15(22)20-17(24)21(16(14)23)13-8-6-12(18)7-9-13/h6-9,11,23H,2-5,10H2,1H3,(H,20,22,24)/b19-11+
InChIKeyIXJIPFMCCAMJTN-YBFXNURJSA-N
MW394.27 g/mol
LogP2.99
Rot. Bonds7

About 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione

1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 2840781) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID2840781
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20BrN3O3/c1-2-3-4-5-10-19-11-14-15(22)20-17(24)21(16(14)23)13-8-6-12(18)7-9-13/h6-9,11,23H,2-5,10H2,1H3,(H,20,22,24)/b19-11+
InChIKeyIXJIPFMCCAMJTN-YBFXNURJSA-N
XLogP2.99
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione (CID 2840781) is 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione is CCCCCC/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is IXJIPFMCCAMJTN-YBFXNURJSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-3-4-5-10-19-11-14-15(22)20-17(24)21(16(14)23)13-8-6-12(18)7-9-13/h6-9,11,23H,2-5,10H2,1H3,(H,20,22,24)/b19-11+.
What are the key properties of 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 394.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 2840781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).