ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate

C22H24ClN3O4S — CID 108771659

IUPACethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCC2(CC1)CC(=O)c1cc(Cl)cc(C)c1O2
InChIInChI=1S/C22H24ClN3O4S/c1-4-29-20(28)16-12-24-21(31-3)25-19(16)26-7-5-22(6-8-26)11-17(27)15-10-14(23)9-13(2)18(15)30-22/h9-10,12H,4-8,11H2,1-3H3
InChIKeyHUKLQDDBANFJCC-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.34
Rot. Bonds4

About ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108771659) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108771659
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Nameethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCC2(CC1)CC(=O)c1cc(Cl)cc(C)c1O2
InChIInChI=1S/C22H24ClN3O4S/c1-4-29-20(28)16-12-24-21(31-3)25-19(16)26-7-5-22(6-8-26)11-17(27)15-10-14(23)9-13(2)18(15)30-22/h9-10,12H,4-8,11H2,1-3H3
InChIKeyHUKLQDDBANFJCC-UHFFFAOYSA-N
XLogP4.34
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
6-chloro-1'-(4,6-dimethylpyrimidin-2-yl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108771663
ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate
CID 108774713
ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773540
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
1'-(adamantane-1-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726148
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 56720961
6,8-dichloro-1'-(4-ethoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758658
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 108771659) is ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCC2(CC1)CC(=O)c1cc(Cl)cc(C)c1O2.
What is the InChIKey of ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HUKLQDDBANFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-4-29-20(28)16-12-24-21(31-3)25-19(16)26-7-5-22(6-8-26)11-17(27)15-10-14(23)9-13(2)18(15)30-22/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108771659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).