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

C16H15BrN4O3 — CID 53000522

IUPACethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(Br)c2)c2c(C)noc2n1
InChIInChI=1S/C16H15BrN4O3/c1-3-23-16(22)14-19-13(12-9(2)21-24-15(12)20-14)18-8-10-5-4-6-11(17)7-10/h4-7H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyGZWABDIBIZQMBE-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.48
Rot. Bonds5

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

ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53000522) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53000522
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Nameethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(Br)c2)c2c(C)noc2n1
InChIInChI=1S/C16H15BrN4O3/c1-3-23-16(22)14-19-13(12-9(2)21-24-15(12)20-14)18-8-10-5-4-6-11(17)7-10/h4-7H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyGZWABDIBIZQMBE-UHFFFAOYSA-N
XLogP3.48
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53000522) is ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCc2cccc(Br)c2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is GZWABDIBIZQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-3-23-16(22)14-19-13(12-9(2)21-24-15(12)20-14)18-8-10-5-4-6-11(17)7-10/h4-7H,3,8H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromophenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).