6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C9H10ClF3N2O2 — CID 114581981

IUPAC6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O2/c1-6-14-7(10)4-8(16)15(6)2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3
InChIKeyGXHYWAKNVLMBLY-UHFFFAOYSA-N
MW270.64 g/mol
LogP1.78
Rot. Bonds4

About 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114581981) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114581981
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O2/c1-6-14-7(10)4-8(16)15(6)2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3
InChIKeyGXHYWAKNVLMBLY-UHFFFAOYSA-N
XLogP1.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-Iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66340699
6-Chloro-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705726
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 113604634
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 113867398
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114581999
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
6-Chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582437
6-Chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114584208

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114581981) is 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCOCC(F)(F)F.
What is the InChIKey of 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is GXHYWAKNVLMBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-6-14-7(10)4-8(16)15(6)2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 270.64 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114581981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).