ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H26ClN3O7S — CID 31650543

IUPACethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H26ClN3O7S/c1-3-16-18(20(27)31-4-2)17(24-21(28)23-16)12-32-19(26)14-11-13(7-8-15(14)22)33(29,30)25-9-5-6-10-25/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyLPUBXQJIQKNUKH-MRXNPFEDSA-N
MW499.97 g/mol
LogP2.19
Rot. Bonds8

About ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 31650543) has the molecular formula C21H26ClN3O7S and a molecular weight of 499.97 g/mol. Its IUPAC name is ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID31650543
Molecular FormulaC21H26ClN3O7S
Molecular Weight499.97 g/mol
Exact Mass499.12
IUPAC Nameethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H26ClN3O7S/c1-3-16-18(20(27)31-4-2)17(24-21(28)23-16)12-32-19(26)14-11-13(7-8-15(14)22)33(29,30)25-9-5-6-10-25/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyLPUBXQJIQKNUKH-MRXNPFEDSA-N
XLogP2.19
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902425
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40812549
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42918921
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8704540
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8589404

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 31650543) is ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LPUBXQJIQKNUKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O7S/c1-3-16-18(20(27)31-4-2)17(24-21(28)23-16)12-32-19(26)14-11-13(7-8-15(14)22)33(29,30)25-9-5-6-10-25/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H2,23,24,28)/t16-/m1/s1.
What are the key properties of ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 31650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).