1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C20H18ClN3O4 — CID 3734225

IUPAC1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-28-15-9-7-14(8-10-15)22-11-16-18(25)23-20(27)24(19(16)26)12-13-5-3-4-6-17(13)21/h3-11,26H,2,12H2,1H3,(H,23,25,27)/b22-11+
InChIKeyMPXQRJJFCPXCTH-SSDVNMTOSA-N
MW399.83 g/mol
LogP3.09
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3734225) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3734225
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-28-15-9-7-14(8-10-15)22-11-16-18(25)23-20(27)24(19(16)26)12-13-5-3-4-6-17(13)21/h3-11,26H,2,12H2,1H3,(H,23,25,27)/b22-11+
InChIKeyMPXQRJJFCPXCTH-SSDVNMTOSA-N
XLogP3.09
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 3734225) is 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is MPXQRJJFCPXCTH-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-28-15-9-7-14(8-10-15)22-11-16-18(25)23-20(27)24(19(16)26)12-13-5-3-4-6-17(13)21/h3-11,26H,2,12H2,1H3,(H,23,25,27)/b22-11+.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 399.83 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3734225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).