4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile

C21H28N6 — CID 24768342

IUPAC4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile
SMILESCCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C#N)cc1C
InChIInChI=1S/C21H28N6/c1-5-7-11-26(6-2)20-19-21(25-16(4)24-20)27(12-10-23-19)18-9-8-17(14-22)13-15(18)3/h8-9,13,23H,5-7,10-12H2,1-4H3
InChIKeyZZTDVMUKEGOBSG-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.16
Rot. Bonds6

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

4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile (PubChem CID 24768342) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile
PubChem CID24768342
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile
SMILESCCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C#N)cc1C
InChIInChI=1S/C21H28N6/c1-5-7-11-26(6-2)20-19-21(25-16(4)24-20)27(12-10-23-19)18-9-8-17(14-22)13-15(18)3/h8-9,13,23H,5-7,10-12H2,1-4H3
InChIKeyZZTDVMUKEGOBSG-UHFFFAOYSA-N
XLogP4.16
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.16
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-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile (CID 24768342) is 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile is CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C#N)cc1C.
What is the InChIKey of 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile?
The InChIKey is ZZTDVMUKEGOBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-5-7-11-26(6-2)20-19-21(25-16(4)24-20)27(12-10-23-19)18-9-8-17(14-22)13-15(18)3/h8-9,13,23H,5-7,10-12H2,1-4H3.
What are the key properties of 4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile?
4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile has a molecular weight of 364.50 g/mol, XLogP of 4.16, 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-6,7-dihydro-5H-pteridin-8-yl]-3-methylbenzonitrile is sourced from PubChem (CID 24768342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).