2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

C15H16ClN5O5 — CID 74415371

IUPAC2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC1=NC2C(C(=O)NC(=O)N2C)N1CC(=O)O
InChIInChI=1S/C15H16ClN5O5/c1-20-12-11(13(24)19-15(20)25)21(6-10(22)23)14(18-12)17-8-5-7(16)3-4-9(8)26-2/h3-5,11-12H,6H2,1-2H3,(H,17,18)(H,22,23)(H,19,24,25)
InChIKeyNBPWAYUOKLFJRR-UHFFFAOYSA-N
MW381.78 g/mol
LogP0.39
Rot. Bonds4

About 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (PubChem CID 74415371) has the molecular formula C15H16ClN5O5 and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
PubChem CID74415371
Molecular FormulaC15H16ClN5O5
Molecular Weight381.78 g/mol
Exact Mass381.08
IUPAC Name2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC1=NC2C(C(=O)NC(=O)N2C)N1CC(=O)O
InChIInChI=1S/C15H16ClN5O5/c1-20-12-11(13(24)19-15(20)25)21(6-10(22)23)14(18-12)17-8-5-7(16)3-4-9(8)26-2/h3-5,11-12H,6H2,1-2H3,(H,17,18)(H,22,23)(H,19,24,25)
InChIKeyNBPWAYUOKLFJRR-UHFFFAOYSA-N
XLogP0.39
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-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
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 156590962
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
5-(5-chloro-2-methoxyanilino)furan-2-carboxylic acid
CID 62204586
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
2-[3-(5-chloro-2-methoxyanilino)azetidin-3-yl]acetic acid
CID 107142177
N-(5-chloro-2-methoxyphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 16557024
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The IUPAC name of 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (CID 74415371) is 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is COc1ccc(Cl)cc1NC1=NC2C(C(=O)NC(=O)N2C)N1CC(=O)O.
What is the InChIKey of 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The InChIKey is NBPWAYUOKLFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O5/c1-20-12-11(13(24)19-15(20)25)21(6-10(22)23)14(18-12)17-8-5-7(16)3-4-9(8)26-2/h3-5,11-12H,6H2,1-2H3,(H,17,18)(H,22,23)(H,19,24,25).
What are the key properties of 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid has a molecular weight of 381.78 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-chloro-2-methoxyanilino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is sourced from PubChem (CID 74415371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).