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

C17H18N4O4 — CID 46349819

IUPACethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(OC)c2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O4/c1-4-24-17(22)15-19-14(13-10(2)21-25-16(13)20-15)18-9-11-6-5-7-12(8-11)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMDRZWYDVFZPJPM-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349819) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349819
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(OC)c2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O4/c1-4-24-17(22)15-19-14(13-10(2)21-25-16(13)20-15)18-9-11-6-5-7-12(8-11)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMDRZWYDVFZPJPM-UHFFFAOYSA-N
XLogP2.72
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349819) is ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCc2cccc(OC)c2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is MDRZWYDVFZPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-4-24-17(22)15-19-14(13-10(2)21-25-16(13)20-15)18-9-11-6-5-7-12(8-11)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)methylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).