4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile

C21H26N6O — CID 24768341

IUPAC4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile
SMILESCCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C
InChIInChI=1S/C21H26N6O/c1-5-7-10-26(6-2)20-19-21(24-15(4)23-20)27(13-18(28)25-19)17-9-8-16(12-22)11-14(17)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,25,28)
InChIKeyOKNDTLFCOOQXBL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.68
Rot. Bonds6

About 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile

4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile (PubChem CID 24768341) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile
PubChem CID24768341
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile
SMILESCCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C
InChIInChI=1S/C21H26N6O/c1-5-7-10-26(6-2)20-19-21(24-15(4)23-20)27(13-18(28)25-19)17-9-8-16(12-22)11-14(17)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,25,28)
InChIKeyOKNDTLFCOOQXBL-UHFFFAOYSA-N
XLogP3.68
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile (CID 24768341) is 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile is CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C.
What is the InChIKey of 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile?
The InChIKey is OKNDTLFCOOQXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-5-7-10-26(6-2)20-19-21(24-15(4)23-20)27(13-18(28)25-19)17-9-8-16(12-22)11-14(17)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,25,28).
What are the key properties of 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile?
4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile has a molecular weight of 378.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[butyl(ethyl)amino]-2-methyl-6-oxo-5,7-dihydropteridin-8-yl]-3-methylbenzonitrile is sourced from PubChem (CID 24768341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).