N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine

C17H20ClN5O — CID 46359362

IUPACN-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ncnc2onc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C17H20ClN5O/c1-3-23(4-2)9-8-19-16-14-15(12-6-5-7-13(18)10-12)22-24-17(14)21-11-20-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyAFUCDJPPJQTVKK-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.69
Rot. Bonds7

About N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine

N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 46359362) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID46359362
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC NameN-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ncnc2onc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C17H20ClN5O/c1-3-23(4-2)9-8-19-16-14-15(12-6-5-7-13(18)10-12)22-24-17(14)21-11-20-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyAFUCDJPPJQTVKK-UHFFFAOYSA-N
XLogP3.69
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 46359362) is N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ncnc2onc(-c3cccc(Cl)c3)c12.
What is the InChIKey of N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is AFUCDJPPJQTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-3-23(4-2)9-8-19-16-14-15(12-6-5-7-13(18)10-12)22-24-17(14)21-11-20-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 345.83 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 46359362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).