3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile

C17H15N5O2 — CID 3233039

IUPAC3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O
InChIInChI=1S/C17H15N5O2/c1-12-16(23)22(9-5-8-18)15-14(20-12)10-19-17(21-15)24-11-13-6-3-2-4-7-13/h2-4,6-7,10H,5,9,11H2,1H3
InChIKeyPKTGUGDBDRITEF-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.99
Rot. Bonds5

About 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile

3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile (PubChem CID 3233039) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile
PubChem CID3233039
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O
InChIInChI=1S/C17H15N5O2/c1-12-16(23)22(9-5-8-18)15-14(20-12)10-19-17(21-15)24-11-13-6-3-2-4-7-13/h2-4,6-7,10H,5,9,11H2,1H3
InChIKeyPKTGUGDBDRITEF-UHFFFAOYSA-N
XLogP1.99
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile (CID 3233039) is 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile is Cc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O.
What is the InChIKey of 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile?
The InChIKey is PKTGUGDBDRITEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-12-16(23)22(9-5-8-18)15-14(20-12)10-19-17(21-15)24-11-13-6-3-2-4-7-13/h2-4,6-7,10H,5,9,11H2,1H3.
What are the key properties of 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile?
3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile has a molecular weight of 321.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-7-oxo-2-phenylmethoxypteridin-8-yl)propanenitrile is sourced from PubChem (CID 3233039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).