8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione

C10H10ClF3N4O2 — CID 11197685

IUPAC8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C10H10ClF3N4O2/c1-2-3-17-7(19)5-6(16-8(11)15-5)18(9(17)20)4-10(12,13)14/h2-4H2,1H3,(H,15,16)
InChIKeyNBDATXHOULWTFU-UHFFFAOYSA-N
MW310.66 g/mol
LogP1.51
Rot. Bonds3

About 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione

8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione (PubChem CID 11197685) has the molecular formula C10H10ClF3N4O2 and a molecular weight of 310.66 g/mol. Its IUPAC name is 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
PubChem CID11197685
Molecular FormulaC10H10ClF3N4O2
Molecular Weight310.66 g/mol
Exact Mass310.04
IUPAC Name8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C10H10ClF3N4O2/c1-2-3-17-7(19)5-6(16-8(11)15-5)18(9(17)20)4-10(12,13)14/h2-4H2,1H3,(H,15,16)
InChIKeyNBDATXHOULWTFU-UHFFFAOYSA-N
XLogP1.51
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione (CID 11197685) is 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O.
What is the InChIKey of 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The InChIKey is NBDATXHOULWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N4O2/c1-2-3-17-7(19)5-6(16-8(11)15-5)18(9(17)20)4-10(12,13)14/h2-4H2,1H3,(H,15,16).
What are the key properties of 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione has a molecular weight of 310.66 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 11197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).