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

C10H12ClF3N2O3 — CID 114585152

IUPAC6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H12ClF3N2O3/c1-18-7-8(11)15-6-16(9(7)17)3-2-4-19-5-10(12,13)14/h6H,2-5H2,1H3
InChIKeyQCRSKOCYOVDUOU-UHFFFAOYSA-N
MW300.66 g/mol
LogP1.87
Rot. Bonds6

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

6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114585152) has the molecular formula C10H12ClF3N2O3 and a molecular weight of 300.66 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114585152
Molecular FormulaC10H12ClF3N2O3
Molecular Weight300.66 g/mol
Exact Mass300.05
IUPAC Name6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H12ClF3N2O3/c1-18-7-8(11)15-6-16(9(7)17)3-2-4-19-5-10(12,13)14/h6H,2-5H2,1H3
InChIKeyQCRSKOCYOVDUOU-UHFFFAOYSA-N
XLogP1.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.66
LogP ≤ 51.87
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-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-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114585224
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
6-Chloro-5-methoxy-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114585497
6-Chloro-5-methoxy-3-[2-(3-methoxypropoxy)ethyl]pyrimidin-4-one
CID 103182148
6-Chloro-5-methoxy-3-[3-(2-methoxyethoxy)propyl]pyrimidin-4-one
CID 103411734
6-Chloro-5-methoxy-3-[2-(2-methylpropoxy)ethyl]pyrimidin-4-one
CID 106455834

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114585152) is 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is COc1c(Cl)ncn(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is QCRSKOCYOVDUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O3/c1-18-7-8(11)15-6-16(9(7)17)3-2-4-19-5-10(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 300.66 g/mol, XLogP of 1.87, 6 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114585152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).