1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid

C21H18F3N5O4 — CID 139198715

IUPAC1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2.C7H8N4O2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-8,18H,(H,19,20);3H,1-2H3,(H,8,9)
InChIKeyJMHCQPWPYFRMEU-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.11
Rot. Bonds3

About 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid

1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 139198715) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid
PubChem CID139198715
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2.C7H8N4O2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-8,18H,(H,19,20);3H,1-2H3,(H,8,9)
InChIKeyJMHCQPWPYFRMEU-UHFFFAOYSA-N
XLogP3.11
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid with MolForge

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Related Compounds

4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid
CID 10404217
BW A1433U
CID 122071
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
CID 2822851
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
CID 2823211
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823225
ethyl 3-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1147722
4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoic acid
CID 255834
methyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 659848
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate
CID 2823215
4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823285

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid (CID 139198715) is 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid is Cn1c(=O)c2[nH]cnc2n(C)c1=O.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is JMHCQPWPYFRMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2.C7H8N4O2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-8,18H,(H,19,20);3H,1-2H3,(H,8,9).
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid?
1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 461.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 139198715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).