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

C17H18N4O3 — CID 53000501

IUPACethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2c(C)cccc2C)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-5-23-17(22)15-19-14(12-11(4)21-24-16(12)20-15)18-13-9(2)7-6-8-10(13)3/h6-8H,5H2,1-4H3,(H,18,19,20)
InChIKeyCFJAASLFUDCLBV-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.46
Rot. Bonds4

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

ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53000501) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53000501
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2c(C)cccc2C)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-5-23-17(22)15-19-14(12-11(4)21-24-16(12)20-15)18-13-9(2)7-6-8-10(13)3/h6-8H,5H2,1-4H3,(H,18,19,20)
InChIKeyCFJAASLFUDCLBV-UHFFFAOYSA-N
XLogP3.46
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53000501) is ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(Nc2c(C)cccc2C)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is CFJAASLFUDCLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-5-23-17(22)15-19-14(12-11(4)21-24-16(12)20-15)18-13-9(2)7-6-8-10(13)3/h6-8H,5H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53000501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).