1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone

C22H31N5O — CID 24768346

IUPAC1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone
SMILESCCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C(C)=O)cc1C
InChIInChI=1S/C22H31N5O/c1-6-8-12-26(7-2)21-20-22(25-17(5)24-21)27(13-11-23-20)19-10-9-18(16(4)28)14-15(19)3/h9-10,14,23H,6-8,11-13H2,1-5H3
InChIKeyCQBYFIKAPGAYHV-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.49
Rot. Bonds7

About 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone

1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone (PubChem CID 24768346) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone
PubChem CID24768346
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone
SMILESCCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C(C)=O)cc1C
InChIInChI=1S/C22H31N5O/c1-6-8-12-26(7-2)21-20-22(25-17(5)24-21)27(13-11-23-20)19-10-9-18(16(4)28)14-15(19)3/h9-10,14,23H,6-8,11-13H2,1-5H3
InChIKeyCQBYFIKAPGAYHV-UHFFFAOYSA-N
XLogP4.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone (CID 24768346) is 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone is CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C(C)=O)cc1C.
What is the InChIKey of 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone?
The InChIKey is CQBYFIKAPGAYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-6-8-12-26(7-2)21-20-22(25-17(5)24-21)27(13-11-23-20)19-10-9-18(16(4)28)14-15(19)3/h9-10,14,23H,6-8,11-13H2,1-5H3.
What are the key properties of 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone?
1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[butyl(ethyl)amino]-2-methyl-6,7-dihydro-5H-pteridin-8-yl]-3-methylphenyl]ethanone is sourced from PubChem (CID 24768346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).