3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione

C23H31Cl2N3O3 — CID 4121712

IUPAC3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2Cl)c(=O)n(CCCC)c1=O
InChIInChI=1S/C23H31Cl2N3O3/c1-3-5-7-8-9-10-14-28-22(30)18(21(29)27(23(28)31)13-6-4-2)16-26-20-15-17(24)11-12-19(20)25/h11-12,15-16,30H,3-10,13-14H2,1-2H3/b26-16+
InChIKeyVQTIUITUXIGZLH-WGOQTCKBSA-N
MW468.43 g/mol
LogP5.93
Rot. Bonds12

About 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione

3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione (PubChem CID 4121712) has the molecular formula C23H31Cl2N3O3 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione
PubChem CID4121712
Molecular FormulaC23H31Cl2N3O3
Molecular Weight468.43 g/mol
Exact Mass467.17
IUPAC Name3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2Cl)c(=O)n(CCCC)c1=O
InChIInChI=1S/C23H31Cl2N3O3/c1-3-5-7-8-9-10-14-28-22(30)18(21(29)27(23(28)31)13-6-4-2)16-26-20-15-17(24)11-12-19(20)25/h11-12,15-16,30H,3-10,13-14H2,1-2H3/b26-16+
InChIKeyVQTIUITUXIGZLH-WGOQTCKBSA-N
XLogP5.93
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione?
The IUPAC name of 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione (CID 4121712) is 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione is CCCCCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2Cl)c(=O)n(CCCC)c1=O.
What is the InChIKey of 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione?
The InChIKey is VQTIUITUXIGZLH-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H31Cl2N3O3/c1-3-5-7-8-9-10-14-28-22(30)18(21(29)27(23(28)31)13-6-4-2)16-26-20-15-17(24)11-12-19(20)25/h11-12,15-16,30H,3-10,13-14H2,1-2H3/b26-16+.
What are the key properties of 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione?
3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione has a molecular weight of 468.43 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(2,5-dichlorophenyl)iminomethyl]-6-hydroxy-1-octylpyrimidine-2,4-dione is sourced from PubChem (CID 4121712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).