5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C19H24N4O3 — CID 135473983

IUPAC5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C19H24N4O3/c1-13-7-8-15(11-14(13)2)23-18(25)16(17(24)21-19(23)26)12-20-22-9-5-3-4-6-10-22/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyYSNCKQPQNXHGDR-UDWIEESQSA-N
MW356.43 g/mol
LogP2.06
Rot. Bonds3

About 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135473983) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135473983
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C19H24N4O3/c1-13-7-8-15(11-14(13)2)23-18(25)16(17(24)21-19(23)26)12-20-22-9-5-3-4-6-10-22/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyYSNCKQPQNXHGDR-UDWIEESQSA-N
XLogP2.06
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-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-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 135473983) is 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is YSNCKQPQNXHGDR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-7-8-15(11-14(13)2)23-18(25)16(17(24)21-19(23)26)12-20-22-9-5-3-4-6-10-22/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,21,24,26)/b20-12+.
What are the key properties of 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 356.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-azepan-1-yliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135473983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).