6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

C8H8ClF3N2O3 — CID 106705734

IUPAC6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(COCC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O3/c1-16-5-6(9)13-3-14(7(5)15)4-17-2-8(10,11)12/h3H,2,4H2,1H3
InChIKeySQPIBJADJZBRBW-UHFFFAOYSA-N
MW272.61 g/mol
LogP1.44
Rot. Bonds4

About 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (PubChem CID 106705734) has the molecular formula C8H8ClF3N2O3 and a molecular weight of 272.61 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
PubChem CID106705734
Molecular FormulaC8H8ClF3N2O3
Molecular Weight272.61 g/mol
Exact Mass272.02
IUPAC Name6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(COCC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O3/c1-16-5-6(9)13-3-14(7(5)15)4-17-2-8(10,11)12/h3H,2,4H2,1H3
InChIKeySQPIBJADJZBRBW-UHFFFAOYSA-N
XLogP1.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241914
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
5-methoxy-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 113792594
6-Chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114585128
6-Chloro-5-methoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114585140
6-Chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114585152
6-Chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114585224
6-Chloro-3-(difluoromethyl)-5-methoxypyrimidin-4-one
CID 114585262
6-Chloro-3-(2,2-difluoroethyl)-5-methoxypyrimidin-4-one
CID 114585282
6-Chloro-3-(2-fluoroethyl)-5-methoxypyrimidin-4-one
CID 114585376
6-Chloro-3-(3-fluoropropyl)-5-methoxypyrimidin-4-one
CID 114585453
6-Chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114585481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (CID 106705734) is 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is COc1c(Cl)ncn(COCC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The InChIKey is SQPIBJADJZBRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O3/c1-16-5-6(9)13-3-14(7(5)15)4-17-2-8(10,11)12/h3H,2,4H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one has a molecular weight of 272.61 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 106705734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).