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

C16H16N4O3 — CID 53000495

IUPACethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2)c2c(C)noc2n1
InChIInChI=1S/C16H16N4O3/c1-3-22-16(21)14-18-13(12-10(2)20-23-15(12)19-14)17-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyGBMQENWFFIHPBV-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.72
Rot. Bonds5

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

ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53000495) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53000495
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2)c2c(C)noc2n1
InChIInChI=1S/C16H16N4O3/c1-3-22-16(21)14-18-13(12-10(2)20-23-15(12)19-14)17-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyGBMQENWFFIHPBV-UHFFFAOYSA-N
XLogP2.72
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53000495) is ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCc2ccccc2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is GBMQENWFFIHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-22-16(21)14-18-13(12-10(2)20-23-15(12)19-14)17-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53000495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).