N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide

C23H30ClN5O3 — CID 24572591

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)cc(C)cc1Cl)c(=O)n2CCCC
InChIInChI=1S/C23H30ClN5O3/c1-5-7-9-27-14-25-21-20(27)22(31)29(23(32)28(21)10-8-6-2)13-18(30)26-19-16(4)11-15(3)12-17(19)24/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)
InChIKeyYNFMANDZQNPGEZ-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.87
Rot. Bonds9

About N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 24572591) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID24572591
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)cc(C)cc1Cl)c(=O)n2CCCC
InChIInChI=1S/C23H30ClN5O3/c1-5-7-9-27-14-25-21-20(27)22(31)29(23(32)28(21)10-8-6-2)13-18(30)26-19-16(4)11-15(3)12-17(19)24/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)
InChIKeyYNFMANDZQNPGEZ-UHFFFAOYSA-N
XLogP3.87
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide (CID 24572591) is N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)cc(C)cc1Cl)c(=O)n2CCCC.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is YNFMANDZQNPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-5-7-9-27-14-25-21-20(27)22(31)29(23(32)28(21)10-8-6-2)13-18(30)26-19-16(4)11-15(3)12-17(19)24/h11-12,14H,5-10,13H2,1-4H3,(H,26,30).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 459.98 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-(3,7-dibutyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 24572591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).