2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid

C16H16N6O5 — CID 42109373

IUPAC2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCn1c(=O)c2c(nc(Nc3ccc(C(N)=O)cc3)n2CC(=O)O)n(C)c1=O
InChIInChI=1S/C16H16N6O5/c1-20-13-11(14(26)21(2)16(20)27)22(7-10(23)24)15(19-13)18-9-5-3-8(4-6-9)12(17)25/h3-6H,7H2,1-2H3,(H2,17,25)(H,18,19)(H,23,24)
InChIKeyLTHJNEUCONRIFH-UHFFFAOYSA-N
MW372.34 g/mol
LogP-0.64
Rot. Bonds5

About 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid

2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 42109373) has the molecular formula C16H16N6O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
PubChem CID42109373
Molecular FormulaC16H16N6O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCn1c(=O)c2c(nc(Nc3ccc(C(N)=O)cc3)n2CC(=O)O)n(C)c1=O
InChIInChI=1S/C16H16N6O5/c1-20-13-11(14(26)21(2)16(20)27)22(7-10(23)24)15(19-13)18-9-5-3-8(4-6-9)12(17)25/h3-6H,7H2,1-2H3,(H2,17,25)(H,18,19)(H,23,24)
InChIKeyLTHJNEUCONRIFH-UHFFFAOYSA-N
XLogP-0.64
TPSA154.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid with MolForge

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Related Compounds

2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 25283457
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 118975757
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150
4-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)amino]benzamide
CID 42475324
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 99806357
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 135562883
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
4-[(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)amino]benzamide
CID 16845222

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid (CID 42109373) is 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid is Cn1c(=O)c2c(nc(Nc3ccc(C(N)=O)cc3)n2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is LTHJNEUCONRIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O5/c1-20-13-11(14(26)21(2)16(20)27)22(7-10(23)24)15(19-13)18-9-5-3-8(4-6-9)12(17)25/h3-6H,7H2,1-2H3,(H2,17,25)(H,18,19)(H,23,24).
What are the key properties of 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 372.34 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 42109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).