3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide

C23H20N6O4 — CID 22102771

IUPAC3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESCc1ccc(C#N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)nc2c1NC(=O)CN2
InChIInChI=1S/C23H20N6O4/c1-13-7-8-14(11-24)9-17(13)33-21-19-20(25-12-18(30)26-19)27-23(28-21)32-16-6-4-5-15(10-16)22(31)29(2)3/h4-10H,12H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyIXMJVJVRBSBGTG-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.31
Rot. Bonds5

About 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide

3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 22102771) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID22102771
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESCc1ccc(C#N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)nc2c1NC(=O)CN2
InChIInChI=1S/C23H20N6O4/c1-13-7-8-14(11-24)9-17(13)33-21-19-20(25-12-18(30)26-19)27-23(28-21)32-16-6-4-5-15(10-16)22(31)29(2)3/h4-10H,12H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyIXMJVJVRBSBGTG-UHFFFAOYSA-N
XLogP3.31
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22103277
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534
4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate
CID 57076495
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
CID 123304746
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
CID 22102794
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide (CID 22102771) is 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide is Cc1ccc(C#N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)nc2c1NC(=O)CN2.
What is the InChIKey of 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is IXMJVJVRBSBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-13-7-8-14(11-24)9-17(13)33-21-19-20(25-12-18(30)26-19)27-23(28-21)32-16-6-4-5-15(10-16)22(31)29(2)3/h4-10H,12H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 444.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 22102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).