2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate

C8H5ClF3N2O2- — CID 18983894

IUPAC2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate
SMILESCc1nc(Cl)c(CC(=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2O2/c1-3-13-6(8(10,11)12)4(2-5(15)16)7(9)14-3/h2H2,1H3,(H,15,16)/p-1
InChIKeyKRDWEFXTBUMEAX-UHFFFAOYSA-M
MW253.59 g/mol
LogP0.75
Rot. Bonds2

About 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate

2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate (PubChem CID 18983894) has the molecular formula C8H5ClF3N2O2- and a molecular weight of 253.59 g/mol. Its IUPAC name is 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate
PubChem CID18983894
Molecular FormulaC8H5ClF3N2O2-
Molecular Weight253.59 g/mol
Exact Mass253.00
IUPAC Name2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate
SMILESCc1nc(Cl)c(CC(=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2O2/c1-3-13-6(8(10,11)12)4(2-5(15)16)7(9)14-3/h2H2,1H3,(H,15,16)/p-1
InChIKeyKRDWEFXTBUMEAX-UHFFFAOYSA-M
XLogP0.75
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.59
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate?
The IUPAC name of 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate (CID 18983894) is 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate is Cc1nc(Cl)c(CC(=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate?
The InChIKey is KRDWEFXTBUMEAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6ClF3N2O2/c1-3-13-6(8(10,11)12)4(2-5(15)16)7(9)14-3/h2H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate?
2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate has a molecular weight of 253.59 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 18983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).