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

C19H21N5O3 — CID 46340131

IUPACethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C19H21N5O3/c1-2-26-19(25)16-15-17(20-13-21-18(15)27-22-16)24-10-8-23(9-11-24)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyAHXNHQIRVMHAQY-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.12
Rot. Bonds5

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

ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340131) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46340131
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C19H21N5O3/c1-2-26-19(25)16-15-17(20-13-21-18(15)27-22-16)24-10-8-23(9-11-24)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyAHXNHQIRVMHAQY-UHFFFAOYSA-N
XLogP2.12
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340131) is ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(N3CCN(Cc4ccccc4)CC3)c12.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is AHXNHQIRVMHAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-2-26-19(25)16-15-17(20-13-21-18(15)27-22-16)24-10-8-23(9-11-24)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).