ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate

C27H27N3O5 — CID 108778715

IUPACethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C27H27N3O5/c1-4-34-26(32)21-15-28-24(18-7-5-6-17(2)12-18)29-25(21)30-11-10-27(16-30)14-22(31)20-13-19(33-3)8-9-23(20)35-27/h5-9,12-13,15H,4,10-11,14,16H2,1-3H3
InChIKeyOSKMGIGYVKUNLI-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.25
Rot. Bonds5

About ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate

ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 108778715) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate
PubChem CID108778715
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Nameethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C27H27N3O5/c1-4-34-26(32)21-15-28-24(18-7-5-6-17(2)12-18)29-25(21)30-11-10-27(16-30)14-22(31)20-13-19(33-3)8-9-23(20)35-27/h5-9,12-13,15H,4,10-11,14,16H2,1-3H3
InChIKeyOSKMGIGYVKUNLI-UHFFFAOYSA-N
XLogP4.25
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)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
6-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746498
1'-(3-chloroquinoxalin-2-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108778722
6-methoxy-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108778692
1'-(1,3-benzoxazol-2-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108778686
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108778720
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563
6-methoxy-1'-(6-methylpyridazin-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774848
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate (CID 108778715) is ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1.
What is the InChIKey of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is OSKMGIGYVKUNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-34-26(32)21-15-28-24(18-7-5-6-17(2)12-18)29-25(21)30-11-10-27(16-30)14-22(31)20-13-19(33-3)8-9-23(20)35-27/h5-9,12-13,15H,4,10-11,14,16H2,1-3H3.
What are the key properties of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate?
ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108778715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).