5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione

C17H19IN4O3 — CID 135469769

IUPAC5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/N1CCCCCC1
InChIInChI=1S/C17H19IN4O3/c18-12-5-7-13(8-6-12)22-16(24)14(15(23)20-17(22)25)11-19-21-9-3-1-2-4-10-21/h5-8,11,24H,1-4,9-10H2,(H,20,23,25)/b19-11+
InChIKeyUWWBJNILCRAGRP-YBFXNURJSA-N
MW454.27 g/mol
LogP2.05
Rot. Bonds3

About 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione

5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione (PubChem CID 135469769) has the molecular formula C17H19IN4O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
PubChem CID135469769
Molecular FormulaC17H19IN4O3
Molecular Weight454.27 g/mol
Exact Mass454.05
IUPAC Name5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/N1CCCCCC1
InChIInChI=1S/C17H19IN4O3/c18-12-5-7-13(8-6-12)22-16(24)14(15(23)20-17(22)25)11-19-21-9-3-1-2-4-10-21/h5-8,11,24H,1-4,9-10H2,(H,20,23,25)/b19-11+
InChIKeyUWWBJNILCRAGRP-YBFXNURJSA-N
XLogP2.05
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 1396805
6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 135420689
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
6-hydroxy-1-phenyl-5-[(E)-1,2,4-triazol-4-yliminomethyl]pyrimidine-2,4-dione
CID 135477983
1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3555866

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione (CID 135469769) is 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/N1CCCCCC1.
What is the InChIKey of 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione?
The InChIKey is UWWBJNILCRAGRP-YBFXNURJSA-N. The full InChI is InChI=1S/C17H19IN4O3/c18-12-5-7-13(8-6-12)22-16(24)14(15(23)20-17(22)25)11-19-21-9-3-1-2-4-10-21/h5-8,11,24H,1-4,9-10H2,(H,20,23,25)/b19-11+.
What are the key properties of 5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione?
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione has a molecular weight of 454.27 g/mol, XLogP of 2.05, 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]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135469769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).