methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate

C24H23N3O6 — CID 53334021

IUPACmethyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(c2cc(C)ccc2C)C2=C1COC2=O
InChIInChI=1S/C24H23N3O6/c1-13-8-9-14(2)16(10-13)21-20-18(12-33-23(20)30)27(24(31)26-21)11-19(28)25-17-7-5-4-6-15(17)22(29)32-3/h4-10,21H,11-12H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyOJNOQCIBCCORDZ-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 53334021) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID53334021
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(c2cc(C)ccc2C)C2=C1COC2=O
InChIInChI=1S/C24H23N3O6/c1-13-8-9-14(2)16(10-13)21-20-18(12-33-23(20)30)27(24(31)26-21)11-19(28)25-17-7-5-4-6-15(17)22(29)32-3/h4-10,21H,11-12H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyOJNOQCIBCCORDZ-UHFFFAOYSA-N
XLogP2.61
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53334030
2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 53334054
methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 99743548
N-(4-bromophenyl)-2-[(4R)-4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95184618
2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-propan-2-ylacetamide
CID 53334045
N-(3-acetylphenyl)-2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365658
N-cyclohexyl-2-[(4R)-4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95184598
N-(2-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91895010
N-cyclohexyl-2-[(4R)-4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methylacetamide
CID 95184616
2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 99743854
N-(2-ethyl-6-methylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743659
N-(3,5-difluorophenyl)-2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 53334021) is methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)NC(c2cc(C)ccc2C)C2=C1COC2=O.
What is the InChIKey of methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is OJNOQCIBCCORDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-13-8-9-14(2)16(10-13)21-20-18(12-33-23(20)30)27(24(31)26-21)11-19(28)25-17-7-5-4-6-15(17)22(29)32-3/h4-10,21H,11-12H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 449.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).