methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate

C22H22N2O6 — CID 15957823

IUPACmethyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2occc2C(=O)OC)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O6/c1-5-15-18(19(25)14-9-12(2)8-13(3)10-14)24(22(28)23-20(15)26)11-17-16(6-7-30-17)21(27)29-4/h6-10H,5,11H2,1-4H3,(H,23,26,28)
InChIKeySBJOHTRILPSFRA-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate

methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate (PubChem CID 15957823) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate
PubChem CID15957823
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2occc2C(=O)OC)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O6/c1-5-15-18(19(25)14-9-12(2)8-13(3)10-14)24(22(28)23-20(15)26)11-17-16(6-7-30-17)21(27)29-4/h6-10H,5,11H2,1-4H3,(H,23,26,28)
InChIKeySBJOHTRILPSFRA-UHFFFAOYSA-N
XLogP2.37
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-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)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate (CID 15957823) is methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate is CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2occc2C(=O)OC)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is SBJOHTRILPSFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-5-15-18(19(25)14-9-12(2)8-13(3)10-14)24(22(28)23-20(15)26)11-17-16(6-7-30-17)21(27)29-4/h6-10H,5,11H2,1-4H3,(H,23,26,28).
What are the key properties of methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.37, 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)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 15957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).