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

C20H21N3O5 — CID 108778710

IUPACethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C20H21N3O5/c1-3-27-19(25)15-10-21-12-22-18(15)23-7-6-20(11-23)9-16(24)14-8-13(26-2)4-5-17(14)28-20/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3
InChIKeyKPAPLYCUJLPTFK-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.28
Rot. Bonds4

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

ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate (PubChem CID 108778710) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate
PubChem CID108778710
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C20H21N3O5/c1-3-27-19(25)15-10-21-12-22-18(15)23-7-6-20(11-23)9-16(24)14-8-13(26-2)4-5-17(14)28-20/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3
InChIKeyKPAPLYCUJLPTFK-UHFFFAOYSA-N
XLogP2.28
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate (CID 108778710) is ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1.
What is the InChIKey of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate?
The InChIKey is KPAPLYCUJLPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-27-19(25)15-10-21-12-22-18(15)23-7-6-20(11-23)9-16(24)14-8-13(26-2)4-5-17(14)28-20/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3.
What are the key properties of ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate?
ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)pyrimidine-5-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.28, 4 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)pyrimidine-5-carboxylate is sourced from PubChem (CID 108778710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).