1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C21H20FN3O5 — CID 1383291

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/c3ccccc3F)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H20FN3O5/c1-29-17-8-7-13(11-18(17)30-2)9-10-25-20(27)14(19(26)24-21(25)28)12-23-16-6-4-3-5-15(16)22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,26,28)/b23-12+
InChIKeyVLRMHNLFCJFWJV-FSJBWODESA-N
MW413.41 g/mol
LogP2.39
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1383291) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1383291
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/c3ccccc3F)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H20FN3O5/c1-29-17-8-7-13(11-18(17)30-2)9-10-25-20(27)14(19(26)24-21(25)28)12-23-16-6-4-3-5-15(16)22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,26,28)/b23-12+
InChIKeyVLRMHNLFCJFWJV-FSJBWODESA-N
XLogP2.39
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.39
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 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 1383291) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/c3ccccc3F)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VLRMHNLFCJFWJV-FSJBWODESA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-17-8-7-13(11-18(17)30-2)9-10-25-20(27)14(19(26)24-21(25)28)12-23-16-6-4-3-5-15(16)22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,26,28)/b23-12+.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 413.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1383291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).