6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C9H10ClF3N2O3 — CID 114585481

IUPAC6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H10ClF3N2O3/c1-17-6-7(10)14-5-15(8(6)16)2-3-18-4-9(11,12)13/h5H,2-4H2,1H3
InChIKeyUKVHPWTYDOQXOY-UHFFFAOYSA-N
MW286.64 g/mol
LogP1.48
Rot. Bonds5

About 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114585481) has the molecular formula C9H10ClF3N2O3 and a molecular weight of 286.64 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114585481
Molecular FormulaC9H10ClF3N2O3
Molecular Weight286.64 g/mol
Exact Mass286.03
IUPAC Name6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H10ClF3N2O3/c1-17-6-7(10)14-5-15(8(6)16)2-3-18-4-9(11,12)13/h5H,2-4H2,1H3
InChIKeyUKVHPWTYDOQXOY-UHFFFAOYSA-N
XLogP1.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705734
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
5,6-Dichloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583273
6-Chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584133
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-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114585310
6-Chloro-3-(2-fluoroethyl)-5-methoxypyrimidin-4-one
CID 114585376

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114585481) is 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is COc1c(Cl)ncn(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is UKVHPWTYDOQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O3/c1-17-6-7(10)14-5-15(8(6)16)2-3-18-4-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 286.64 g/mol, XLogP of 1.48, 5 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-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114585481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).