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6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C11H11ClF3N3O2 — CID 159517885

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(n(CC(F)(F)F)c1=O)N=C(Cl)C2
InChIInChI=1S/C11H11ClF3N3O2/c1-2-3-17-9(19)6-4-7(12)16-8(6)18(10(17)20)5-11(13,14)15/h2-5H2,1H3
InChIKeyMBKXTGOLLXUZDD-UHFFFAOYSA-N
MW309.68 g/mol
LogP1.81
Rot. Bonds3

About 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 159517885) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID159517885
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Name6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(n(CC(F)(F)F)c1=O)N=C(Cl)C2
InChIInChI=1S/C11H11ClF3N3O2/c1-2-3-17-9(19)6-4-7(12)16-8(6)18(10(17)20)5-11(13,14)15/h2-5H2,1H3
InChIKeyMBKXTGOLLXUZDD-UHFFFAOYSA-N
XLogP1.81
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 159517885) is 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(n(CC(F)(F)F)c1=O)N=C(Cl)C2.
What is the InChIKey of 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MBKXTGOLLXUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c1-2-3-17-9(19)6-4-7(12)16-8(6)18(10(17)20)5-11(13,14)15/h2-5H2,1H3.
What are the key properties of 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 309.68 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159517885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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