methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate

C23H24N2O6 — CID 15957824

IUPACmethyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N2O6/c1-12(2)18-19(20(26)15-9-13(3)8-14(4)10-15)25(23(29)24-21(18)27)11-17-16(6-7-31-17)22(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,27,29)
InChIKeyCIMDNVYVBKTGTH-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate

methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate (PubChem CID 15957824) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate
PubChem CID15957824
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N2O6/c1-12(2)18-19(20(26)15-9-13(3)8-14(4)10-15)25(23(29)24-21(18)27)11-17-16(6-7-31-17)22(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,27,29)
InChIKeyCIMDNVYVBKTGTH-UHFFFAOYSA-N
XLogP2.94
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate (CID 15957824) is methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is CIMDNVYVBKTGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-12(2)18-19(20(26)15-9-13(3)8-14(4)10-15)25(23(29)24-21(18)27)11-17-16(6-7-31-17)22(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,27,29).
What are the key properties of methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 15957824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).