[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid

C22H19FN4O8 — CID 22922002

IUPAC[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1ccc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O
InChIInChI=1S/C22H19FN4O8/c1-11(28)34-16-9-8-15(10-17(16)35-12(2)29)26(22(32)33)18-19(24)27(21(31)25(3)20(18)30)14-6-4-13(23)5-7-14/h4-10H,24H2,1-3H3,(H,32,33)
InChIKeyYYUBZALNTSTZKX-UHFFFAOYSA-N
MW486.41 g/mol
LogP1.92
Rot. Bonds5

About [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid

[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid (PubChem CID 22922002) has the molecular formula C22H19FN4O8 and a molecular weight of 486.41 g/mol. Its IUPAC name is [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid.

Molecular Properties

Compound Name[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid
PubChem CID22922002
Molecular FormulaC22H19FN4O8
Molecular Weight486.41 g/mol
Exact Mass486.12
IUPAC Name[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1ccc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O
InChIInChI=1S/C22H19FN4O8/c1-11(28)34-16-9-8-15(10-17(16)35-12(2)29)26(22(32)33)18-19(24)27(21(31)25(3)20(18)30)14-6-4-13(23)5-7-14/h4-10H,24H2,1-3H3,(H,32,33)
InChIKeyYYUBZALNTSTZKX-UHFFFAOYSA-N
XLogP1.92
TPSA163.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid?
The IUPAC name of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid (CID 22922002) is [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid.
What is the SMILES notation for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid?
The canonical SMILES for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid is CC(=O)Oc1ccc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O.
What is the InChIKey of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid?
The InChIKey is YYUBZALNTSTZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O8/c1-11(28)34-16-9-8-15(10-17(16)35-12(2)29)26(22(32)33)18-19(24)27(21(31)25(3)20(18)30)14-6-4-13(23)5-7-14/h4-10H,24H2,1-3H3,(H,32,33).
What are the key properties of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid?
[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid has a molecular weight of 486.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid is sourced from PubChem (CID 22922002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).