6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

C10H12ClF3N2O2 — CID 114585088

IUPAC6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCOC(F)(F)F
InChIInChI=1S/C10H12ClF3N2O2/c1-6(2)9-15-7(11)5-8(17)16(9)3-4-18-10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyPKTHCAGDJPIVRV-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.56
Rot. Bonds4

About 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (PubChem CID 114585088) has the molecular formula C10H12ClF3N2O2 and a molecular weight of 284.67 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
PubChem CID114585088
Molecular FormulaC10H12ClF3N2O2
Molecular Weight284.67 g/mol
Exact Mass284.05
IUPAC Name6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCOC(F)(F)F
InChIInChI=1S/C10H12ClF3N2O2/c1-6(2)9-15-7(11)5-8(17)16(9)3-4-18-10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyPKTHCAGDJPIVRV-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
CID 130182689
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-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705733
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
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-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114581981
6-Chloro-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114581999
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (CID 114585088) is 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCOC(F)(F)F.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The InChIKey is PKTHCAGDJPIVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2/c1-6(2)9-15-7(11)5-8(17)16(9)3-4-18-10(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one has a molecular weight of 284.67 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).