3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile

C20H13N5O2 — CID 3232735

IUPAC3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile
SMILESCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIInChI=1S/C20H13N5O2/c1-25-18-16(12-22-20(24-18)27-15-8-3-2-4-9-15)23-17(19(25)26)14-7-5-6-13(10-14)11-21/h2-10,12H,1H3
InChIKeyLNPRHOIPLPTHCE-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.05
Rot. Bonds3

About 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile

3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile (PubChem CID 3232735) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile
PubChem CID3232735
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile
SMILESCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIInChI=1S/C20H13N5O2/c1-25-18-16(12-22-20(24-18)27-15-8-3-2-4-9-15)23-17(19(25)26)14-7-5-6-13(10-14)11-21/h2-10,12H,1H3
InChIKeyLNPRHOIPLPTHCE-UHFFFAOYSA-N
XLogP3.05
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-2-(4-methoxyphenoxy)-8-methylpteridin-7-one
CID 3235196
2-(3-methoxyanilino)-8-methyl-6-phenylpteridin-7-one
CID 3233469
3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile
CID 3233166
9-methyl-2-phenoxy-8-pyrrolidin-1-ylpurine
CID 67326041
2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234895
8-[(3-methoxyphenyl)methyl]-6-methyl-2-phenoxypteridin-7-one
CID 3235277
3-(8-amino-4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)benzonitrile
CID 44612217
3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
CID 3235205
2-methoxy-6-(4-methoxyphenyl)-8-phenylpteridin-7-one
CID 3234042
3-[2-(3-chlorophenoxy)-7-oxo-6-(2-phenylethyl)pteridin-8-yl]propanenitrile
CID 3234834
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile?
The IUPAC name of 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile (CID 3232735) is 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile.
What is the SMILES notation for 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile?
The canonical SMILES for 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile is Cn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21.
What is the InChIKey of 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile?
The InChIKey is LNPRHOIPLPTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c1-25-18-16(12-22-20(24-18)27-15-8-3-2-4-9-15)23-17(19(25)26)14-7-5-6-13(10-14)11-21/h2-10,12H,1H3.
What are the key properties of 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile?
3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile has a molecular weight of 355.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile is sourced from PubChem (CID 3232735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).