3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile

C11H11N5O2 — CID 3233319

IUPAC3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile
SMILESCOc1ncc2nc(C)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C11H11N5O2/c1-7-10(17)16(5-3-4-12)9-8(14-7)6-13-11(15-9)18-2/h6H,3,5H2,1-2H3
InChIKeyQKGKZNUMUROEGV-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.42
Rot. Bonds3

About 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile

3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile (PubChem CID 3233319) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile
PubChem CID3233319
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile
SMILESCOc1ncc2nc(C)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C11H11N5O2/c1-7-10(17)16(5-3-4-12)9-8(14-7)6-13-11(15-9)18-2/h6H,3,5H2,1-2H3
InChIKeyQKGKZNUMUROEGV-UHFFFAOYSA-N
XLogP0.42
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The IUPAC name of 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile (CID 3233319) is 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile is COc1ncc2nc(C)c(=O)n(CCC#N)c2n1.
What is the InChIKey of 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The InChIKey is QKGKZNUMUROEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-7-10(17)16(5-3-4-12)9-8(14-7)6-13-11(15-9)18-2/h6H,3,5H2,1-2H3.
What are the key properties of 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile?
3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile has a molecular weight of 245.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile is sourced from PubChem (CID 3233319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).