5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C9H9Cl2F3N2O2 — CID 113604310

IUPAC5,6-dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESC1=NC(=C(C(=O)N1CCCOCC(F)(F)F)Cl)Cl
InChIInChI=1S/C9H9Cl2F3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2
InChIKeyYVBRPQXZCKCESY-UHFFFAOYSA-N
MW305.08 g/mol
LogP2.50
Rot. Bonds5

About 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 113604310) has the molecular formula C9H9Cl2F3N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is 5,6-dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID113604310
Molecular FormulaC9H9Cl2F3N2O2
Molecular Weight305.08 g/mol
Exact Mass304.00
IUPAC Name5,6-dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESC1=NC(=C(C(=O)N1CCCOCC(F)(F)F)Cl)Cl
InChIInChI=1S/C9H9Cl2F3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2
InChIKeyYVBRPQXZCKCESY-UHFFFAOYSA-N
XLogP2.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 113604310) is 5,6-dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is C1=NC(=C(C(=O)N1CCCOCC(F)(F)F)Cl)Cl.
What is the InChIKey of 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is YVBRPQXZCKCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2.
What are the key properties of 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 305.08 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 113604310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).