ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C16H21N5O4 — CID 46349810

IUPACethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCCN2CCCC2=O)c2c(C)noc2n1
InChIInChI=1S/C16H21N5O4/c1-3-24-16(23)14-18-13(12-10(2)20-25-15(12)19-14)17-7-5-9-21-8-4-6-11(21)22/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyRNCXUDTYFHECPR-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.53
Rot. Bonds7

About ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349810) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349810
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Nameethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCCN2CCCC2=O)c2c(C)noc2n1
InChIInChI=1S/C16H21N5O4/c1-3-24-16(23)14-18-13(12-10(2)20-25-15(12)19-14)17-7-5-9-21-8-4-6-11(21)22/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyRNCXUDTYFHECPR-UHFFFAOYSA-N
XLogP1.53
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349810) is ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCCCN2CCCC2=O)c2c(C)noc2n1.
What is the InChIKey of ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is RNCXUDTYFHECPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-24-16(23)14-18-13(12-10(2)20-25-15(12)19-14)17-7-5-9-21-8-4-6-11(21)22/h3-9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).