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

C24H21FN4O10 — CID 22922059

IUPAC[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1cc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H21FN4O10/c1-11(30)37-17-9-16(10-18(38-12(2)31)20(17)39-13(3)32)28(24(35)36)19-21(26)29(23(34)27(4)22(19)33)15-7-5-14(25)6-8-15/h5-10H,26H2,1-4H3,(H,35,36)
InChIKeySXTJEYSSZFVMFV-UHFFFAOYSA-N
MW544.45 g/mol
LogP1.85
Rot. Bonds6

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

[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid (PubChem CID 22922059) has the molecular formula C24H21FN4O10 and a molecular weight of 544.45 g/mol. Its IUPAC name is [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid.

Molecular Properties

Compound Name[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid
PubChem CID22922059
Molecular FormulaC24H21FN4O10
Molecular Weight544.45 g/mol
Exact Mass544.12
IUPAC Name[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1cc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H21FN4O10/c1-11(30)37-17-9-16(10-18(38-12(2)31)20(17)39-13(3)32)28(24(35)36)19-21(26)29(23(34)27(4)22(19)33)15-7-5-14(25)6-8-15/h5-10H,26H2,1-4H3,(H,35,36)
InChIKeySXTJEYSSZFVMFV-UHFFFAOYSA-N
XLogP1.85
TPSA189.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The IUPAC name of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid (CID 22922059) is [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid.
What is the SMILES notation for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The canonical SMILES for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid is CC(=O)Oc1cc(N(C(=O)O)c2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The InChIKey is SXTJEYSSZFVMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O10/c1-11(30)37-17-9-16(10-18(38-12(2)31)20(17)39-13(3)32)28(24(35)36)19-21(26)29(23(34)27(4)22(19)33)15-7-5-14(25)6-8-15/h5-10H,26H2,1-4H3,(H,35,36).
What are the key properties of [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid has a molecular weight of 544.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid is sourced from PubChem (CID 22922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).