2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one

C20H22N4O2 — CID 136653899

IUPAC2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
SMILESCCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-4-5-17(25)15-9-6-14(7-10-15)8-11-16-12-21-19-18(24-16)20(26)23-13(2)22-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,21,22,23,26)
InChIKeyCPSBUDFGCAFART-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.18
Rot. Bonds7

About 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one

2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one (PubChem CID 136653899) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
PubChem CID136653899
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
SMILESCCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-4-5-17(25)15-9-6-14(7-10-15)8-11-16-12-21-19-18(24-16)20(26)23-13(2)22-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,21,22,23,26)
InChIKeyCPSBUDFGCAFART-UHFFFAOYSA-N
XLogP3.18
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one?
The IUPAC name of 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one (CID 136653899) is 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one.
What is the SMILES notation for 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one?
The canonical SMILES for 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one is CCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.
What is the InChIKey of 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one?
The InChIKey is CPSBUDFGCAFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-4-5-17(25)15-9-6-14(7-10-15)8-11-16-12-21-19-18(24-16)20(26)23-13(2)22-19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,21,22,23,26).
What are the key properties of 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one?
2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one has a molecular weight of 350.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one is sourced from PubChem (CID 136653899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).