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

C26H25FN4O10 — CID 22921994

IUPAC[6-(dimethylamino)-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(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C26H25FN4O10/c1-13(32)39-19-11-18(12-20(40-14(2)33)22(19)41-15(3)34)30(26(37)38)21-23(28(4)5)31(25(36)29(6)24(21)35)17-9-7-16(27)8-10-17/h7-12H,1-6H3,(H,37,38)
InChIKeyHHZVVWOILXKOGK-UHFFFAOYSA-N
MW572.50 g/mol
LogP2.33
Rot. Bonds7

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

[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid (PubChem CID 22921994) has the molecular formula C26H25FN4O10 and a molecular weight of 572.50 g/mol. Its IUPAC name is [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid.

Molecular Properties

Compound Name[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid
PubChem CID22921994
Molecular FormulaC26H25FN4O10
Molecular Weight572.50 g/mol
Exact Mass572.16
IUPAC Name[6-(dimethylamino)-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(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C26H25FN4O10/c1-13(32)39-19-11-18(12-20(40-14(2)33)22(19)41-15(3)34)30(26(37)38)21-23(28(4)5)31(25(36)29(6)24(21)35)17-9-7-16(27)8-10-17/h7-12H,1-6H3,(H,37,38)
InChIKeyHHZVVWOILXKOGK-UHFFFAOYSA-N
XLogP2.33
TPSA166.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The IUPAC name of [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid (CID 22921994) is [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid.
What is the SMILES notation for [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The canonical SMILES for [6-(dimethylamino)-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(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
The InChIKey is HHZVVWOILXKOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O10/c1-13(32)39-19-11-18(12-20(40-14(2)33)22(19)41-15(3)34)30(26(37)38)21-23(28(4)5)31(25(36)29(6)24(21)35)17-9-7-16(27)8-10-17/h7-12H,1-6H3,(H,37,38).
What are the key properties of [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid?
[6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid has a molecular weight of 572.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4,5-triacetyloxyphenyl)carbamic acid is sourced from PubChem (CID 22921994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).