1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C13H22N4O4S — CID 137313987

IUPAC1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H22N4O4S/c1-9-14-11(4-13(19)15-9)6-17-5-10(12(18)7-17)8-22(20,21)16(2)3/h4,10,12,18H,5-8H2,1-3H3,(H,14,15,19)/t10-,12-/m0/s1
InChIKeyFGWWKWJCJROMEH-JQWIXIFHSA-N
MW330.41 g/mol
LogP-1.24
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 137313987) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID137313987
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H22N4O4S/c1-9-14-11(4-13(19)15-9)6-17-5-10(12(18)7-17)8-22(20,21)16(2)3/h4,10,12,18H,5-8H2,1-3H3,(H,14,15,19)/t10-,12-/m0/s1
InChIKeyFGWWKWJCJROMEH-JQWIXIFHSA-N
XLogP-1.24
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 137313987) is 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1nc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cc(=O)[nH]1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FGWWKWJCJROMEH-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-9-14-11(4-13(19)15-9)6-17-5-10(12(18)7-17)8-22(20,21)16(2)3/h4,10,12,18H,5-8H2,1-3H3,(H,14,15,19)/t10-,12-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 330.41 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 137313987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).