1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H26N4O3S — CID 134702868

IUPAC1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ncc(C(C)C)c(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1
InChIInChI=1S/C15H26N4O3S/c1-10(2)13-6-16-11(3)17-15(13)19-7-12(14(20)8-19)9-23(21,22)18(4)5/h6,10,12,14,20H,7-9H2,1-5H3/t12-,14+/m0/s1
InChIKeyXOPFQHLUFWWFSH-GXTWGEPZSA-N
MW342.47 g/mol
LogP0.60
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134702868) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134702868
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ncc(C(C)C)c(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1
InChIInChI=1S/C15H26N4O3S/c1-10(2)13-6-16-11(3)17-15(13)19-7-12(14(20)8-19)9-23(21,22)18(4)5/h6,10,12,14,20H,7-9H2,1-5H3/t12-,14+/m0/s1
InChIKeyXOPFQHLUFWWFSH-GXTWGEPZSA-N
XLogP0.60
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134702868) is 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1ncc(C(C)C)c(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is XOPFQHLUFWWFSH-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-10(2)13-6-16-11(3)17-15(13)19-7-12(14(20)8-19)9-23(21,22)18(4)5/h6,10,12,14,20H,7-9H2,1-5H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 342.47 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(2-methyl-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134702868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).