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

C15H13F4N5O4S — CID 162576610

IUPACN-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H13F4N5O4S/c1-3-29(27,28)22(2)10-5-11(9(16)4-8(10)7-20)23-13(25)6-12(15(17,18)19)24(21)14(23)26/h4-6H,3,21H2,1-2H3
InChIKeyREAWKOQDMXWOCN-UHFFFAOYSA-N
MW435.36 g/mol
LogP0.53
Rot. Bonds4

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

N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide (PubChem CID 162576610) has the molecular formula C15H13F4N5O4S and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide
PubChem CID162576610
Molecular FormulaC15H13F4N5O4S
Molecular Weight435.36 g/mol
Exact Mass435.06
IUPAC NameN-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H13F4N5O4S/c1-3-29(27,28)22(2)10-5-11(9(16)4-8(10)7-20)23-13(25)6-12(15(17,18)19)24(21)14(23)26/h4-6H,3,21H2,1-2H3
InChIKeyREAWKOQDMXWOCN-UHFFFAOYSA-N
XLogP0.53
TPSA131.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 142080192
N-[2-cyano-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-1-sulfonamide
CID 20718441
4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
CID 18402980
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859
ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
CID 15477574
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile
CID 67688409
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
CID 59900054
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 59092919
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide (CID 162576610) is N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide?
The InChIKey is REAWKOQDMXWOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O4S/c1-3-29(27,28)22(2)10-5-11(9(16)4-8(10)7-20)23-13(25)6-12(15(17,18)19)24(21)14(23)26/h4-6H,3,21H2,1-2H3.
What are the key properties of N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide?
N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide has a molecular weight of 435.36 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 162576610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).