2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C19H20F4N4O5S — CID 19787890

IUPAC2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H20F4N4O5S/c1-10(2)15(16(29)19(21,22)23)25-14(28)9-27-17(11-4-6-12(20)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9H2,1-3H3,(H,25,28)
InChIKeyFSYHHBQDEYYJRH-UHFFFAOYSA-N
MW492.45 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787890) has the molecular formula C19H20F4N4O5S and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787890
Molecular FormulaC19H20F4N4O5S
Molecular Weight492.45 g/mol
Exact Mass492.11
IUPAC Name2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H20F4N4O5S/c1-10(2)15(16(29)19(21,22)23)25-14(28)9-27-17(11-4-6-12(20)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9H2,1-3H3,(H,25,28)
InChIKeyFSYHHBQDEYYJRH-UHFFFAOYSA-N
XLogP1.69
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-propyl]-acetamide
CID 44267097
[2-[1-[[2-(Diethylamino)-2-oxo-acetyl]amino]-1-methyl-ethyl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-pyrimidin-5-yl] methanesulfonate
CID 57396807
2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 1526
2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
2-(3-methylsulfonylamino-2-oxo-6-phenyl-1,2-dihydro-1-pyridyl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 10027816
{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid 2,2,2-trifluoro-ethyl ester
CID 10075424
2-(5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl)-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide
CID 5289459
2,2,2-Trifluoro-N-{6-oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-acetamide
CID 9983109
2-(2-Oxo-6-phenyl-3-trifluoromethanesulfonylamino-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 9984374
2-[5-Amino-2-(3,5-difluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002900
{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10073426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787890) is 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is FSYHHBQDEYYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O5S/c1-10(2)15(16(29)19(21,22)23)25-14(28)9-27-17(11-4-6-12(20)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9H2,1-3H3,(H,25,28).
What are the key properties of 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 492.45 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).