N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide

C20H27N5O3S — CID 95851512

IUPACN-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)Cc1nc(NC)cc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C20H27N5O3S/c1-4-29(27,28)24(3)14-19-22-17(11-18(21-2)23-19)16-10-20(26)25(13-16)12-15-8-6-5-7-9-15/h5-9,11,16H,4,10,12-14H2,1-3H3,(H,21,22,23)/t16-/m1/s1
InChIKeyGTUDRDKKYCWDOB-MRXNPFEDSA-N
MW417.54 g/mol
LogP1.82
Rot. Bonds8

About N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide

N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide (PubChem CID 95851512) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide
PubChem CID95851512
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)Cc1nc(NC)cc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C20H27N5O3S/c1-4-29(27,28)24(3)14-19-22-17(11-18(21-2)23-19)16-10-20(26)25(13-16)12-15-8-6-5-7-9-15/h5-9,11,16H,4,10,12-14H2,1-3H3,(H,21,22,23)/t16-/m1/s1
InChIKeyGTUDRDKKYCWDOB-MRXNPFEDSA-N
XLogP1.82
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95851533
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,2,2-trimethylpropanamide
CID 95851524
N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 110244104
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,3,3-trimethylbutanamide
CID 92621007
N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 110244103
N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(dimethylamino)pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 124977047
N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 92621038
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
1-(4-fluorophenyl)-4-[6-(methylamino)-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110250831
(4R)-1-benzyl-4-(furan-2-yl)pyrrolidin-2-one
CID 102377410
(4R)-1-benzyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136828
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]propane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide?
The IUPAC name of N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide (CID 95851512) is N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)Cc1nc(NC)cc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1.
What is the InChIKey of N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide?
The InChIKey is GTUDRDKKYCWDOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-4-29(27,28)24(3)14-19-22-17(11-18(21-2)23-19)16-10-20(26)25(13-16)12-15-8-6-5-7-9-15/h5-9,11,16H,4,10,12-14H2,1-3H3,(H,21,22,23)/t16-/m1/s1.
What are the key properties of N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide?
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide has a molecular weight of 417.54 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide is sourced from PubChem (CID 95851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).