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

C18H20N4O5 — CID 46340231

IUPACethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(NCc3cc(OC)ccc3OC)c12
InChIInChI=1S/C18H20N4O5/c1-5-26-18(23)15-14-16(20-10(2)21-17(14)27-22-15)19-9-11-8-12(24-3)6-7-13(11)25-4/h6-8H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyPJDISGLYBGGIPC-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340231) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46340231
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(NCc3cc(OC)ccc3OC)c12
InChIInChI=1S/C18H20N4O5/c1-5-26-18(23)15-14-16(20-10(2)21-17(14)27-22-15)19-9-11-8-12(24-3)6-7-13(11)25-4/h6-8H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyPJDISGLYBGGIPC-UHFFFAOYSA-N
XLogP2.73
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340231) is ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)nc(NCc3cc(OC)ccc3OC)c12.
What is the InChIKey of ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is PJDISGLYBGGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-5-26-18(23)15-14-16(20-10(2)21-17(14)27-22-15)19-9-11-8-12(24-3)6-7-13(11)25-4/h6-8H,5,9H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).