propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate

C15H10ClF5N2O4 — CID 21270733

IUPACpropan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-n2c(=O)[nH]c(C(F)(F)F)c(F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H10ClF5N2O4/c1-5(2)27-13(25)6-3-9(8(17)4-7(6)16)23-12(24)10(18)11(15(19,20)21)22-14(23)26/h3-5H,1-2H3,(H,22,26)
InChIKeyPIQYWEWFICBHNP-UHFFFAOYSA-N
MW412.70 g/mol
LogP3.04
Rot. Bonds3

About propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate

propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate (PubChem CID 21270733) has the molecular formula C15H10ClF5N2O4 and a molecular weight of 412.70 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
PubChem CID21270733
Molecular FormulaC15H10ClF5N2O4
Molecular Weight412.70 g/mol
Exact Mass412.02
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-n2c(=O)[nH]c(C(F)(F)F)c(F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H10ClF5N2O4/c1-5(2)27-13(25)6-3-9(8(17)4-7(6)16)23-12(24)10(18)11(15(19,20)21)22-14(23)26/h3-5H,1-2H3,(H,22,26)
InChIKeyPIQYWEWFICBHNP-UHFFFAOYSA-N
XLogP3.04
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate (CID 21270733) is propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate is CC(C)OC(=O)c1cc(-n2c(=O)[nH]c(C(F)(F)F)c(F)c2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate?
The InChIKey is PIQYWEWFICBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF5N2O4/c1-5(2)27-13(25)6-3-9(8(17)4-7(6)16)23-12(24)10(18)11(15(19,20)21)22-14(23)26/h3-5H,1-2H3,(H,22,26).
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate?
propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate has a molecular weight of 412.70 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate is sourced from PubChem (CID 21270733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).