N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide

C19H18F4N4O5S — CID 70005725

IUPACN-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide
SMILESCCCC(=O)N(c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C19H18F4N4O5S/c1-4-6-14(28)27(33(31,32)5-2)13-8-11(12(20)7-10(13)9-24)15-16(19(21,22)23)26(3)18(30)25-17(15)29/h7-8H,4-6H2,1-3H3,(H,25,29,30)
InChIKeyUWJYUAQMUPDBMT-UHFFFAOYSA-N
MW490.44 g/mol
LogP2.25
Rot. Bonds6

About N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide

N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide (PubChem CID 70005725) has the molecular formula C19H18F4N4O5S and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide
PubChem CID70005725
Molecular FormulaC19H18F4N4O5S
Molecular Weight490.44 g/mol
Exact Mass490.09
IUPAC NameN-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide
SMILESCCCC(=O)N(c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C19H18F4N4O5S/c1-4-6-14(28)27(33(31,32)5-2)13-8-11(12(20)7-10(13)9-24)15-16(19(21,22)23)26(3)18(30)25-17(15)29/h7-8H,4-6H2,1-3H3,(H,25,29,30)
InChIKeyUWJYUAQMUPDBMT-UHFFFAOYSA-N
XLogP2.25
TPSA133.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide (CID 70005725) is N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide is CCCC(=O)N(c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)c(F)cc1C#N)S(=O)(=O)CC.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide?
The InChIKey is UWJYUAQMUPDBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O5S/c1-4-6-14(28)27(33(31,32)5-2)13-8-11(12(20)7-10(13)9-24)15-16(19(21,22)23)26(3)18(30)25-17(15)29/h7-8H,4-6H2,1-3H3,(H,25,29,30).
What are the key properties of N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide?
N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide has a molecular weight of 490.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide is sourced from PubChem (CID 70005725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).