2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid

C16H17ClN5O4+ — CID 74415389

IUPAC2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCc1ccc(Cl)cc1NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H16ClN5O4/c1-8-4-5-9(17)6-10(8)18-15-19-13-12(22(15)7-11(23)24)14(25)21(3)16(26)20(13)2/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1
InChIKeyOJSNUDWWYHHRHS-UHFFFAOYSA-O
MW378.80 g/mol
LogP0.82
Rot. Bonds3

About 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid

2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 74415389) has the molecular formula C16H17ClN5O4+ and a molecular weight of 378.80 g/mol. Its IUPAC name is 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID74415389
Molecular FormulaC16H17ClN5O4+
Molecular Weight378.80 g/mol
Exact Mass378.10
IUPAC Name2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCc1ccc(Cl)cc1NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H16ClN5O4/c1-8-4-5-9(17)6-10(8)18-15-19-13-12(22(15)7-11(23)24)14(25)21(3)16(26)20(13)2/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1
InChIKeyOJSNUDWWYHHRHS-UHFFFAOYSA-O
XLogP0.82
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid with MolForge

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Related Compounds

2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74415391
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 78413908
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
7-butyl-8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738704
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 74415389) is 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is Cc1ccc(Cl)cc1NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is OJSNUDWWYHHRHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN5O4/c1-8-4-5-9(17)6-10(8)18-15-19-13-12(22(15)7-11(23)24)14(25)21(3)16(26)20(13)2/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1.
What are the key properties of 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 378.80 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 74415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).