3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile

C16H14N6O — CID 3232790

IUPAC3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile
SMILESCCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
InChIInChI=1S/C16H14N6O/c1-3-18-16-19-9-12-14(21-16)22(2)15(23)13(20-12)11-6-4-5-10(7-11)8-17/h4-7,9H,3H2,1-2H3,(H,18,19,21)
InChIKeyQNPKVRVAPYHLSR-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.69
Rot. Bonds3

About 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile

3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile (PubChem CID 3232790) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile
PubChem CID3232790
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile
SMILESCCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
InChIInChI=1S/C16H14N6O/c1-3-18-16-19-9-12-14(21-16)22(2)15(23)13(20-12)11-6-4-5-10(7-11)8-17/h4-7,9H,3H2,1-2H3,(H,18,19,21)
InChIKeyQNPKVRVAPYHLSR-UHFFFAOYSA-N
XLogP1.69
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile?
The IUPAC name of 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile (CID 3232790) is 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile is CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1.
What is the InChIKey of 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile?
The InChIKey is QNPKVRVAPYHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-18-16-19-9-12-14(21-16)22(2)15(23)13(20-12)11-6-4-5-10(7-11)8-17/h4-7,9H,3H2,1-2H3,(H,18,19,21).
What are the key properties of 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile?
3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile is sourced from PubChem (CID 3232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).