diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H31N5O6S — CID 41017868

IUPACdiethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCc1cc(=O)n(CC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c(-n2nc(C)cc2C)n1
InChIInChI=1S/C25H31N5O6S/c1-7-10-17-12-19(32)29(25(26-17)30-15(5)11-14(4)28-30)13-18(31)27-22-20(23(33)35-8-2)16(6)21(37-22)24(34)36-9-3/h11-12H,7-10,13H2,1-6H3,(H,27,31)
InChIKeyALOKCJLVHXKPKR-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.36
Rot. Bonds10

About diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 41017868) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID41017868
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Namediethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCc1cc(=O)n(CC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c(-n2nc(C)cc2C)n1
InChIInChI=1S/C25H31N5O6S/c1-7-10-17-12-19(32)29(25(26-17)30-15(5)11-14(4)28-30)13-18(31)27-22-20(23(33)35-8-2)16(6)21(37-22)24(34)36-9-3/h11-12H,7-10,13H2,1-6H3,(H,27,31)
InChIKeyALOKCJLVHXKPKR-UHFFFAOYSA-N
XLogP3.36
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41017863
2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7588316
N-(4-acetylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetamide
CID 7588341
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 44907222
2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7588338
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22586479
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135444879
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 41017868) is diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCc1cc(=O)n(CC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c(-n2nc(C)cc2C)n1.
What is the InChIKey of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ALOKCJLVHXKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-7-10-17-12-19(32)29(25(26-17)30-15(5)11-14(4)28-30)13-18(31)27-22-20(23(33)35-8-2)16(6)21(37-22)24(34)36-9-3/h11-12H,7-10,13H2,1-6H3,(H,27,31).
What are the key properties of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 41017868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).