N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide

C15H12F4N4O4S — CID 19039304

IUPACN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H12F4N4O4S/c1-7-12(15(17,18)19)22(2)14(25)23(13(7)24)11-5-10(21-28(3,26)27)8(6-20)4-9(11)16/h4-5,21H,1-3H3
InChIKeyFBCWTMMGUUXKME-UHFFFAOYSA-N
MW420.34 g/mol
LogP1.25
Rot. Bonds3

About N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide

N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide (PubChem CID 19039304) has the molecular formula C15H12F4N4O4S and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide
PubChem CID19039304
Molecular FormulaC15H12F4N4O4S
Molecular Weight420.34 g/mol
Exact Mass420.05
IUPAC NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H12F4N4O4S/c1-7-12(15(17,18)19)22(2)14(25)23(13(7)24)11-5-10(21-28(3,26)27)8(6-20)4-9(11)16/h4-5,21H,1-3H3
InChIKeyFBCWTMMGUUXKME-UHFFFAOYSA-N
XLogP1.25
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide (CID 19039304) is N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is FBCWTMMGUUXKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O4S/c1-7-12(15(17,18)19)22(2)14(25)23(13(7)24)11-5-10(21-28(3,26)27)8(6-20)4-9(11)16/h4-5,21H,1-3H3.
What are the key properties of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide?
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 420.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 19039304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).