methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate

C11H12ClF3N2O3 — CID 130182689

IUPACmethyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O
InChIInChI=1S/C11H12ClF3N2O3/c1-20-10(19)6-17-8(3-2-4-11(13,14)15)16-7(12)5-9(17)18/h5H,2-4,6H2,1H3
InChIKeyUUYGDNAGQWSMQP-UHFFFAOYSA-N
MW312.68 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate

methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (PubChem CID 130182689) has the molecular formula C11H12ClF3N2O3 and a molecular weight of 312.68 g/mol. Its IUPAC name is methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
PubChem CID130182689
Molecular FormulaC11H12ClF3N2O3
Molecular Weight312.68 g/mol
Exact Mass312.05
IUPAC Namemethyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O
InChIInChI=1S/C11H12ClF3N2O3/c1-20-10(19)6-17-8(3-2-4-11(13,14)15)16-7(12)5-9(17)18/h5H,2-4,6H2,1H3
InChIKeyUUYGDNAGQWSMQP-UHFFFAOYSA-N
XLogP1.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (CID 130182689) is methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is COC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O.
What is the InChIKey of methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The InChIKey is UUYGDNAGQWSMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O3/c1-20-10(19)6-17-8(3-2-4-11(13,14)15)16-7(12)5-9(17)18/h5H,2-4,6H2,1H3.
What are the key properties of methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate has a molecular weight of 312.68 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 130182689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).