N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide

C15H11ClF4N4O5S — CID 18916393

IUPACN-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2o1)S(C)(=O)=O
InChIInChI=1S/C15H11ClF4N4O5S/c1-22-8(15(18,19)20)5-9(25)24(14(22)26)11-7(17)4-6(16)10-12(11)29-13(21-10)23(2)30(3,27)28/h4-5H,1-3H3
InChIKeyVOAAHSOBZXSGES-UHFFFAOYSA-N
MW470.79 g/mol
LogP1.88
Rot. Bonds3

About N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide

N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide (PubChem CID 18916393) has the molecular formula C15H11ClF4N4O5S and a molecular weight of 470.79 g/mol. Its IUPAC name is N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
PubChem CID18916393
Molecular FormulaC15H11ClF4N4O5S
Molecular Weight470.79 g/mol
Exact Mass470.01
IUPAC NameN-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2o1)S(C)(=O)=O
InChIInChI=1S/C15H11ClF4N4O5S/c1-22-8(15(18,19)20)5-9(25)24(14(22)26)11-7(17)4-6(16)10-12(11)29-13(21-10)23(2)30(3,27)28/h4-5H,1-3H3
InChIKeyVOAAHSOBZXSGES-UHFFFAOYSA-N
XLogP1.88
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.79
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916396
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
CID 21252168
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-(dimethylsulfamoyl)acetamide
CID 142226573
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
CID 10434664
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea
CID 58709437

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide (CID 18916393) is N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide is CN(c1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2o1)S(C)(=O)=O.
What is the InChIKey of N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide?
The InChIKey is VOAAHSOBZXSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N4O5S/c1-22-8(15(18,19)20)5-9(25)24(14(22)26)11-7(17)4-6(16)10-12(11)29-13(21-10)23(2)30(3,27)28/h4-5H,1-3H3.
What are the key properties of N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide?
N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide has a molecular weight of 470.79 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 18916393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).