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

C20H18FN3O5 — CID 2844606

IUPAC5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C20H18FN3O5/c1-28-15-7-12(8-16(9-15)29-2)10-22-11-17-18(25)23-20(27)24(19(17)26)14-5-3-13(21)4-6-14/h3-9,11,26H,10H2,1-2H3,(H,23,25,27)/b22-11+
InChIKeyLZVYSPWWYJMRHW-SSDVNMTOSA-N
MW399.38 g/mol
LogP2.01
Rot. Bonds6

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

5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 2844606) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID2844606
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C20H18FN3O5/c1-28-15-7-12(8-16(9-15)29-2)10-22-11-17-18(25)23-20(27)24(19(17)26)14-5-3-13(21)4-6-14/h3-9,11,26H,10H2,1-2H3,(H,23,25,27)/b22-11+
InChIKeyLZVYSPWWYJMRHW-SSDVNMTOSA-N
XLogP2.01
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.01
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-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 2844606) is 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is COc1cc(C/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is LZVYSPWWYJMRHW-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-28-15-7-12(8-16(9-15)29-2)10-22-11-17-18(25)23-20(27)24(19(17)26)14-5-3-13(21)4-6-14/h3-9,11,26H,10H2,1-2H3,(H,23,25,27)/b22-11+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 399.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methyliminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 2844606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).