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

C16H14N6O — CID 3234677

IUPAC3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(Nc3ccccc3)nc2n(CCC#N)c1=O
InChIInChI=1S/C16H14N6O/c1-11-15(23)22(9-5-8-17)14-13(19-11)10-18-16(21-14)20-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3,(H,18,20,21)
InChIKeyYNZDABWAIVAJLW-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.15
Rot. Bonds4

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

3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile (PubChem CID 3234677) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile
PubChem CID3234677
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(Nc3ccccc3)nc2n(CCC#N)c1=O
InChIInChI=1S/C16H14N6O/c1-11-15(23)22(9-5-8-17)14-13(19-11)10-18-16(21-14)20-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3,(H,18,20,21)
InChIKeyYNZDABWAIVAJLW-UHFFFAOYSA-N
XLogP2.15
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The IUPAC name of 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile (CID 3234677) is 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile is Cc1nc2cnc(Nc3ccccc3)nc2n(CCC#N)c1=O.
What is the InChIKey of 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile?
The InChIKey is YNZDABWAIVAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-11-15(23)22(9-5-8-17)14-13(19-11)10-18-16(21-14)20-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3,(H,18,20,21).
What are the key properties of 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile?
3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile has a molecular weight of 306.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile is sourced from PubChem (CID 3234677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).