1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine

C15H14F3N5O4S — CID 11582450

IUPAC1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine
SMILESCN(C)S(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N
InChIInChI=1S/C15H14F3N5O4S/c1-21(2)28(26,27)20-11-6-10(5-4-9(11)8-19)23-13(24)7-12(15(16,17)18)22(3)14(23)25/h4-7,20H,1-3H3
InChIKeyNSLDFVHHZAXDEQ-UHFFFAOYSA-N
MW417.37 g/mol
LogP0.64
Rot. Bonds4

About 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine

1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine (PubChem CID 11582450) has the molecular formula C15H14F3N5O4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine
PubChem CID11582450
Molecular FormulaC15H14F3N5O4S
Molecular Weight417.37 g/mol
Exact Mass417.07
IUPAC Name1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine
SMILESCN(C)S(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N
InChIInChI=1S/C15H14F3N5O4S/c1-21(2)28(26,27)20-11-6-10(5-4-9(11)8-19)23-13(24)7-12(15(16,17)18)22(3)14(23)25/h4-7,20H,1-3H3
InChIKeyNSLDFVHHZAXDEQ-UHFFFAOYSA-N
XLogP0.64
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide
CID 90937958
4-bromo-1-cyano-2-(dimethylsulfamoylamino)benzene
CID 107798443
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
CID 20718441
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
CID 22119923
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 162547594
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 142080192

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine (CID 11582450) is 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine is CN(C)S(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N.
What is the InChIKey of 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine?
The InChIKey is NSLDFVHHZAXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4S/c1-21(2)28(26,27)20-11-6-10(5-4-9(11)8-19)23-13(24)7-12(15(16,17)18)22(3)14(23)25/h4-7,20H,1-3H3.
What are the key properties of 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine?
1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine has a molecular weight of 417.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).