ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H32N2O7S — CID 42893409

IUPACethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)NC(=O)NC1CC
InChIInChI=1S/C24H32N2O7S/c1-5-17-20(21(27)32-6-2)18(26-23(29)25-17)14-33-22(28)24(11-7-8-12-24)34(30,31)19-13-15(3)9-10-16(19)4/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H2,25,26,29)
InChIKeyBFXLHNHUIBJBEF-UHFFFAOYSA-N
MW492.59 g/mol
LogP2.84
Rot. Bonds8

About ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42893409) has the molecular formula C24H32N2O7S and a molecular weight of 492.59 g/mol. Its IUPAC name is ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42893409
Molecular FormulaC24H32N2O7S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Nameethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)NC(=O)NC1CC
InChIInChI=1S/C24H32N2O7S/c1-5-17-20(21(27)32-6-2)18(26-23(29)25-17)14-33-22(28)24(11-7-8-12-24)34(30,31)19-13-15(3)9-10-16(19)4/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H2,25,26,29)
InChIKeyBFXLHNHUIBJBEF-UHFFFAOYSA-N
XLogP2.84
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42893409) is ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BFXLHNHUIBJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7S/c1-5-17-20(21(27)32-6-2)18(26-23(29)25-17)14-33-22(28)24(11-7-8-12-24)34(30,31)19-13-15(3)9-10-16(19)4/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H2,25,26,29).
What are the key properties of ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.59 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42893409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).