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

C19H20ClN5O3 — CID 46349771

IUPACethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(c3cccc(Cl)c3)CC2)c2c(C)noc2n1
InChIInChI=1S/C19H20ClN5O3/c1-3-27-19(26)16-21-17(15-12(2)23-28-18(15)22-16)25-9-7-24(8-10-25)14-6-4-5-13(20)11-14/h4-6,11H,3,7-10H2,1-2H3
InChIKeyQJSPKDIPNBZMBX-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349771) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349771
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Nameethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(c3cccc(Cl)c3)CC2)c2c(C)noc2n1
InChIInChI=1S/C19H20ClN5O3/c1-3-27-19(26)16-21-17(15-12(2)23-28-18(15)22-16)25-9-7-24(8-10-25)14-6-4-5-13(20)11-14/h4-6,11H,3,7-10H2,1-2H3
InChIKeyQJSPKDIPNBZMBX-UHFFFAOYSA-N
XLogP3.08
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349771) is ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(N2CCN(c3cccc(Cl)c3)CC2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is QJSPKDIPNBZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-3-27-19(26)16-21-17(15-12(2)23-28-18(15)22-16)25-9-7-24(8-10-25)14-6-4-5-13(20)11-14/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).