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

C14H11ClN4O3 — CID 20947832

IUPACethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C14H11ClN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,17,18)
InChIKeyMZQALHIMGOQLKM-UHFFFAOYSA-N
MW318.72 g/mol
LogP3.19
Rot. Bonds4

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

ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947832) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947832
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Nameethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C14H11ClN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,17,18)
InChIKeyMZQALHIMGOQLKM-UHFFFAOYSA-N
XLogP3.19
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947832) is ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is MZQALHIMGOQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c1-2-21-14(20)11-10-12(16-7-17-13(10)22-19-11)18-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 318.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloroanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).