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

C21H26F3N5O5S — CID 19787872

IUPAC2-[2-[4-(dimethylamino)phenyl]-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(N(C)C)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N5O5S/c1-12(2)17(18(31)21(22,23)24)26-16(30)11-29-19(13-6-8-14(9-7-13)28(3)4)25-10-15(20(29)32)27-35(5,33)34/h6-10,12,17,27H,11H2,1-5H3,(H,26,30)
InChIKeyHOKSCEJKDXLLCI-UHFFFAOYSA-N
MW517.53 g/mol
LogP1.62
Rot. Bonds9

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

2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787872) has the molecular formula C21H26F3N5O5S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787872
Molecular FormulaC21H26F3N5O5S
Molecular Weight517.53 g/mol
Exact Mass517.16
IUPAC Name2-[2-[4-(dimethylamino)phenyl]-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(N(C)C)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N5O5S/c1-12(2)17(18(31)21(22,23)24)26-16(30)11-29-19(13-6-8-14(9-7-13)28(3)4)25-10-15(20(29)32)27-35(5,33)34/h6-10,12,17,27H,11H2,1-5H3,(H,26,30)
InChIKeyHOKSCEJKDXLLCI-UHFFFAOYSA-N
XLogP1.62
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
{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
{2-(4-Fluoro-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10435585
2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]acetamide
CID 23585842
2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 44267176
2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-2,2-dihydroxy-4-methylpentan-3-yl]acetamide
CID 445291
2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 15435311
2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]acetamide
CID 19787863
2-(6-Oxo-2-phenyl-5-ureido-1,6-dihydro-1-pyrimidinyl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 19787878
2-[5-Amino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 19787880

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787872) is 2-[2-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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(N(C)C)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is HOKSCEJKDXLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O5S/c1-12(2)17(18(31)21(22,23)24)26-16(30)11-29-19(13-6-8-14(9-7-13)28(3)4)25-10-15(20(29)32)27-35(5,33)34/h6-10,12,17,27H,11H2,1-5H3,(H,26,30).
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 517.53 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).