5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione

C20H18ClN3O5 — CID 1397722

IUPAC5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccc(OC)c(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O5/c1-3-29-14-7-5-13(6-8-14)24-19(26)15(18(25)23-20(24)27)11-22-12-4-9-17(28-2)16(21)10-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-11+
InChIKeyPTRDMIXTKYQXQM-SSDVNMTOSA-N
MW415.83 g/mol
LogP3.04
Rot. Bonds6

About 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione

5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1397722) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1397722
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccc(OC)c(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O5/c1-3-29-14-7-5-13(6-8-14)24-19(26)15(18(25)23-20(24)27)11-22-12-4-9-17(28-2)16(21)10-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-11+
InChIKeyPTRDMIXTKYQXQM-SSDVNMTOSA-N
XLogP3.04
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (CID 1397722) is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is CCOc1ccc(-n2c(O)c(/C=N/c3ccc(OC)c(Cl)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PTRDMIXTKYQXQM-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-3-29-14-7-5-13(6-8-14)24-19(26)15(18(25)23-20(24)27)11-22-12-4-9-17(28-2)16(21)10-12/h4-11,26H,3H2,1-2H3,(H,23,25,27)/b22-11+.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 415.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1397722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).