ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C13H17N5O3 — CID 45482399

IUPACethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C13H17N5O3/c1-3-20-13(19)10-9-11(14-8-15-12(9)21-16-10)18-6-4-17(2)5-7-18/h8H,3-7H2,1-2H3
InChIKeyAGGMAFMCVTYVQY-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.55
Rot. Bonds3

About ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 45482399) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID45482399
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nameethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C13H17N5O3/c1-3-20-13(19)10-9-11(14-8-15-12(9)21-16-10)18-6-4-17(2)5-7-18/h8H,3-7H2,1-2H3
InChIKeyAGGMAFMCVTYVQY-UHFFFAOYSA-N
XLogP0.55
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 45482399) is ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(N3CCN(C)CC3)c12.
What is the InChIKey of ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is AGGMAFMCVTYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-20-13(19)10-9-11(14-8-15-12(9)21-16-10)18-6-4-17(2)5-7-18/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 45482399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).