3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile

C16H12ClN5O2 — CID 3234086

IUPAC3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile
SMILESCc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCC#N)c1=O
InChIInChI=1S/C16H12ClN5O2/c1-10-15(23)22(7-3-6-18)14-13(20-10)9-19-16(21-14)24-12-5-2-4-11(17)8-12/h2,4-5,8-9H,3,7H2,1H3
InChIKeyQCHNZJMSGNJZCK-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile

3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3234086) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile
PubChem CID3234086
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Name3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile
SMILESCc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCC#N)c1=O
InChIInChI=1S/C16H12ClN5O2/c1-10-15(23)22(7-3-6-18)14-13(20-10)9-19-16(21-14)24-12-5-2-4-11(17)8-12/h2,4-5,8-9H,3,7H2,1H3
InChIKeyQCHNZJMSGNJZCK-UHFFFAOYSA-N
XLogP2.85
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile (CID 3234086) is 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile is Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCC#N)c1=O.
What is the InChIKey of 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is QCHNZJMSGNJZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c1-10-15(23)22(7-3-6-18)14-13(20-10)9-19-16(21-14)24-12-5-2-4-11(17)8-12/h2,4-5,8-9H,3,7H2,1H3.
What are the key properties of 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile?
3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 341.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)-6-methyl-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3234086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).