ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C17H18N4O3 — CID 46349766

IUPACethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccccc2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)14-18-15(13-11(2)20-24-16(13)19-14)21(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyQTVIOFDSQRMUBD-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349766) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349766
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccccc2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)14-18-15(13-11(2)20-24-16(13)19-14)21(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyQTVIOFDSQRMUBD-UHFFFAOYSA-N
XLogP2.74
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[benzyl(methyl)amino]-3-methyl-[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 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349766) is ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(N(C)Cc2ccccc2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is QTVIOFDSQRMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-23-17(22)14-18-15(13-11(2)20-24-16(13)19-14)21(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(methyl)amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).