N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C19H22ClN5O3 — CID 8018118

IUPACN-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22ClN5O3/c1-4-5-6-12-7-9-13(10-8-12)21-14(26)11-25-15-16(22-18(25)20)23(2)19(28)24(3)17(15)27/h7-10H,4-6,11H2,1-3H3,(H,21,26)
InChIKeyGESXMIUVGFMVLB-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.07
Rot. Bonds6

About N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 8018118) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID8018118
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC NameN-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H22ClN5O3/c1-4-5-6-12-7-9-13(10-8-12)21-14(26)11-25-15-16(22-18(25)20)23(2)19(28)24(3)17(15)27/h7-10H,4-6,11H2,1-3H3,(H,21,26)
InChIKeyGESXMIUVGFMVLB-UHFFFAOYSA-N
XLogP2.07
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
CID 9201799
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
N-(4-butylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922573
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
CID 17072379
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 8018118) is N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CCCCc1ccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is GESXMIUVGFMVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-4-5-6-12-7-9-13(10-8-12)21-14(26)11-25-15-16(22-18(25)20)23(2)19(28)24(3)17(15)27/h7-10H,4-6,11H2,1-3H3,(H,21,26).
What are the key properties of N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 403.87 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 8018118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).