5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C17H13BrN2O4 — CID 4084577

IUPAC5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C=C2C(=O)C=Cc3cc(Br)ccc32)c(=O)n(C)c1=O
InChIInChI=1S/C17H13BrN2O4/c1-19-15(22)13(16(23)20(2)17(19)24)8-12-11-5-4-10(18)7-9(11)3-6-14(12)21/h3-8,22H,1-2H3
InChIKeyFASXMFIEFCAJTG-UHFFFAOYSA-N
MW389.21 g/mol
LogP1.69
Rot. Bonds1

About 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4084577) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4084577
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C=C2C(=O)C=Cc3cc(Br)ccc32)c(=O)n(C)c1=O
InChIInChI=1S/C17H13BrN2O4/c1-19-15(22)13(16(23)20(2)17(19)24)8-12-11-5-4-10(18)7-9(11)3-6-14(12)21/h3-8,22H,1-2H3
InChIKeyFASXMFIEFCAJTG-UHFFFAOYSA-N
XLogP1.69
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 4084577) is 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C=C2C(=O)C=Cc3cc(Br)ccc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is FASXMFIEFCAJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-19-15(22)13(16(23)20(2)17(19)24)8-12-11-5-4-10(18)7-9(11)3-6-14(12)21/h3-8,22H,1-2H3.
What are the key properties of 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 389.21 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4084577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).