ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate

C21H22ClN3O4 — CID 108774713

IUPACethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCC2(CC1)CC(=O)c1cc(Cl)c(C)cc1O2
InChIInChI=1S/C21H22ClN3O4/c1-3-28-20(27)15-11-23-12-24-19(15)25-6-4-21(5-7-25)10-17(26)14-9-16(22)13(2)8-18(14)29-21/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyPHJQJLISWSPBFF-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate

ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate (PubChem CID 108774713) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate
PubChem CID108774713
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Nameethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCC2(CC1)CC(=O)c1cc(Cl)c(C)cc1O2
InChIInChI=1S/C21H22ClN3O4/c1-3-28-20(27)15-11-23-12-24-19(15)25-6-4-21(5-7-25)10-17(26)14-9-16(22)13(2)8-18(14)29-21/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyPHJQJLISWSPBFF-UHFFFAOYSA-N
XLogP3.62
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate
CID 108778710
ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 108771659
6-chloro-1'-(4,6-dimethylpyrimidin-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774696
6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774690
6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774694
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
6-chloro-7-methyl-1'-(2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735233
6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735285
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108772770
6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate (CID 108774713) is ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1N1CCC2(CC1)CC(=O)c1cc(Cl)c(C)cc1O2.
What is the InChIKey of ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate?
The InChIKey is PHJQJLISWSPBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-3-28-20(27)15-11-23-12-24-19(15)25-6-4-21(5-7-25)10-17(26)14-9-16(22)13(2)8-18(14)29-21/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate?
ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108774713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).