ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C15H13ClN4O3 — CID 46340139

IUPACethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N(C)c3cccc(Cl)c3)c12
InChIInChI=1S/C15H13ClN4O3/c1-3-22-15(21)12-11-13(17-8-18-14(11)23-19-12)20(2)10-6-4-5-9(16)7-10/h4-8H,3H2,1-2H3
InChIKeySDQFUUBYROWJBP-UHFFFAOYSA-N
MW332.75 g/mol
LogP3.22
Rot. Bonds4

About ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340139) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46340139
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Nameethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N(C)c3cccc(Cl)c3)c12
InChIInChI=1S/C15H13ClN4O3/c1-3-22-15(21)12-11-13(17-8-18-14(11)23-19-12)20(2)10-6-4-5-9(16)7-10/h4-8H,3H2,1-2H3
InChIKeySDQFUUBYROWJBP-UHFFFAOYSA-N
XLogP3.22
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340139) is ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(N(C)c3cccc(Cl)c3)c12.
What is the InChIKey of ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is SDQFUUBYROWJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-3-22-15(21)12-11-13(17-8-18-14(11)23-19-12)20(2)10-6-4-5-9(16)7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 332.75 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-N-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).