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

C24H23FN4O8 — CID 22922069

IUPAC(3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid
SMILESCC(=O)Oc1ccc(N(C(=O)O)c2c(N(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O
InChIInChI=1S/C24H23FN4O8/c1-13(30)36-18-11-10-17(12-19(18)37-14(2)31)28(24(34)35)20-21(26(3)4)29(23(33)27(5)22(20)32)16-8-6-15(25)7-9-16/h6-12H,1-5H3,(H,34,35)
InChIKeyZIOVHLBMQSTBCS-UHFFFAOYSA-N
MW514.47 g/mol
LogP2.41
Rot. Bonds6

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

(3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid (PubChem CID 22922069) has the molecular formula C24H23FN4O8 and a molecular weight of 514.47 g/mol. Its IUPAC name is (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name(3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid
PubChem CID22922069
Molecular FormulaC24H23FN4O8
Molecular Weight514.47 g/mol
Exact Mass514.15
IUPAC Name(3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid
SMILESCC(=O)Oc1ccc(N(C(=O)O)c2c(N(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O
InChIInChI=1S/C24H23FN4O8/c1-13(30)36-18-11-10-17(12-19(18)37-14(2)31)28(24(34)35)20-21(26(3)4)29(23(33)27(5)22(20)32)16-8-6-15(25)7-9-16/h6-12H,1-5H3,(H,34,35)
InChIKeyZIOVHLBMQSTBCS-UHFFFAOYSA-N
XLogP2.41
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid?
The IUPAC name of (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid (CID 22922069) is (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid.
What is the SMILES notation for (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid?
The canonical SMILES for (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid is CC(=O)Oc1ccc(N(C(=O)O)c2c(N(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid?
The InChIKey is ZIOVHLBMQSTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O8/c1-13(30)36-18-11-10-17(12-19(18)37-14(2)31)28(24(34)35)20-21(26(3)4)29(23(33)27(5)22(20)32)16-8-6-15(25)7-9-16/h6-12H,1-5H3,(H,34,35).
What are the key properties of (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid?
(3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid has a molecular weight of 514.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxyphenyl)-[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 22922069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).