3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one

C17H13ClN6O2 — CID 127030939

IUPAC3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one
SMILESO=c1c2nccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClN6O2/c18-12-4-1-11(2-5-12)3-6-13-22-14(26-23-13)9-24-10-21-16-15(17(24)25)19-7-8-20-16/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyNAOMZGKLBJKTAT-UHFFFAOYSA-N
MW368.78 g/mol
LogP2.06
Rot. Bonds5

About 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one

3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one (PubChem CID 127030939) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one.

Molecular Properties

Compound Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one
PubChem CID127030939
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one
SMILESO=c1c2nccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClN6O2/c18-12-4-1-11(2-5-12)3-6-13-22-14(26-23-13)9-24-10-21-16-15(17(24)25)19-7-8-20-16/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyNAOMZGKLBJKTAT-UHFFFAOYSA-N
XLogP2.06
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one?
The IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one (CID 127030939) is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one.
What is the SMILES notation for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one?
The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one is O=c1c2nccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one?
The InChIKey is NAOMZGKLBJKTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2/c18-12-4-1-11(2-5-12)3-6-13-22-14(26-23-13)9-24-10-21-16-15(17(24)25)19-7-8-20-16/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one?
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one has a molecular weight of 368.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one is sourced from PubChem (CID 127030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).