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

C16H17ClN5O5+ — CID 74415391

IUPAC2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H16ClN5O5/c1-20-13-12(14(25)21(2)16(20)26)22(7-11(23)24)15(19-13)18-9-6-8(17)4-5-10(9)27-3/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1
InChIKeyWXGGHNYKSUSBDQ-UHFFFAOYSA-O
MW394.80 g/mol
LogP0.52
Rot. Bonds4

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

2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 74415391) has the molecular formula C16H17ClN5O5+ and a molecular weight of 394.80 g/mol. Its IUPAC name is 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID74415391
Molecular FormulaC16H17ClN5O5+
Molecular Weight394.80 g/mol
Exact Mass394.09
IUPAC Name2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H16ClN5O5/c1-20-13-12(14(25)21(2)16(20)26)22(7-11(23)24)15(19-13)18-9-6-8(17)4-5-10(9)27-3/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1
InChIKeyWXGGHNYKSUSBDQ-UHFFFAOYSA-O
XLogP0.52
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[8-(5-chloro-2-methoxyanilino)-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-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74415389
2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415371
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415211
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
5-(5-chloro-2-methoxyanilino)furan-2-carboxylic acid
CID 62204586
2-butyl-N-(5-chloro-2-methoxyphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
CID 70767118
N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 172839336
4-(5-chloro-2-methoxyanilino)pyridine-3-carboxylic acid
CID 81232706
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 74415391) is 2-[8-(5-chloro-2-methoxyanilino)-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-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is COc1ccc(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-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is WXGGHNYKSUSBDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN5O5/c1-20-13-12(14(25)21(2)16(20)26)22(7-11(23)24)15(19-13)18-9-6-8(17)4-5-10(9)27-3/h4-6,12H,7H2,1-3H3,(H,23,24)/p+1.
What are the key properties of 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 394.80 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 74415391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).