N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide

C23H31N5O3 — CID 9116330

IUPACN-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
SMILESCCCCCn1c(=O)n(CC(=O)Nc2ccccc2C)c(=O)c2c1ncn2CC(C)C
InChIInChI=1S/C23H31N5O3/c1-5-6-9-12-27-21-20(26(15-24-21)13-16(2)3)22(30)28(23(27)31)14-19(29)25-18-11-8-7-10-17(18)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,29)
InChIKeyHBBKGJFIVVYREC-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.15
Rot. Bonds9

About N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide

N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide (PubChem CID 9116330) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
PubChem CID9116330
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
SMILESCCCCCn1c(=O)n(CC(=O)Nc2ccccc2C)c(=O)c2c1ncn2CC(C)C
InChIInChI=1S/C23H31N5O3/c1-5-6-9-12-27-21-20(26(15-24-21)13-16(2)3)22(30)28(23(27)31)14-19(29)25-18-11-8-7-10-17(18)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,29)
InChIKeyHBBKGJFIVVYREC-UHFFFAOYSA-N
XLogP3.15
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 18290957
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 42971291
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3303447
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide
CID 24572591

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide (CID 9116330) is N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide is CCCCCn1c(=O)n(CC(=O)Nc2ccccc2C)c(=O)c2c1ncn2CC(C)C.
What is the InChIKey of N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide?
The InChIKey is HBBKGJFIVVYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-6-9-12-27-21-20(26(15-24-21)13-16(2)3)22(30)28(23(27)31)14-19(29)25-18-11-8-7-10-17(18)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,29).
What are the key properties of N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide?
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide is sourced from PubChem (CID 9116330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).