8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione

C14H10ClF3N4O2 — CID 57498908

IUPAC8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2-c2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C14H10ClF3N4O2/c1-20-10-9(11(23)21(2)13(20)24)22(12(15)19-10)8-5-3-4-7(6-8)14(16,17)18/h3-6H,1-2H3
InChIKeyKNEOVAXFIJBEED-UHFFFAOYSA-N
MW358.71 g/mol
LogP2.10
Rot. Bonds1

About 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione (PubChem CID 57498908) has the molecular formula C14H10ClF3N4O2 and a molecular weight of 358.71 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
PubChem CID57498908
Molecular FormulaC14H10ClF3N4O2
Molecular Weight358.71 g/mol
Exact Mass358.04
IUPAC Name8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2-c2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C14H10ClF3N4O2/c1-20-10-9(11(23)21(2)13(20)24)22(12(15)19-10)8-5-3-4-7(6-8)14(16,17)18/h3-6H,1-2H3
InChIKeyKNEOVAXFIJBEED-UHFFFAOYSA-N
XLogP2.10
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 3511947
6-amino-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 91669634
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 144789023
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
5-[2-(4-methoxyphenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197492
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 134116227
3-chloro-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63384058
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197311

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione (CID 57498908) is 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2-c2cccc(C(F)(F)F)c2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The InChIKey is KNEOVAXFIJBEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O2/c1-20-10-9(11(23)21(2)13(20)24)22(12(15)19-10)8-5-3-4-7(6-8)14(16,17)18/h3-6H,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione has a molecular weight of 358.71 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione is sourced from PubChem (CID 57498908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).