N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide

C13H20N4O3S — CID 95829909

IUPACN-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1cc(C)nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-6-10(2)16-13(15-9)11-4-5-17(8-11)12(18)7-14-21(3,19)20/h6,11,14H,4-5,7-8H2,1-3H3/t11-/m1/s1
InChIKeyWNGCRVOXHRHLJD-LLVKDONJSA-N
MW312.40 g/mol
LogP-0.04
Rot. Bonds4

About N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 95829909) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID95829909
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1cc(C)nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-6-10(2)16-13(15-9)11-4-5-17(8-11)12(18)7-14-21(3,19)20/h6,11,14H,4-5,7-8H2,1-3H3/t11-/m1/s1
InChIKeyWNGCRVOXHRHLJD-LLVKDONJSA-N
XLogP-0.04
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
N-[2-[(3R)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95816474
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
N-[2-[(2R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)morpholin-4-yl]-2-oxoethyl]methanesulfonamide
CID 137131786
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 125024614
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 127246678
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 95829883

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide (CID 95829909) is N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide is Cc1cc(C)nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1.
What is the InChIKey of N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is WNGCRVOXHRHLJD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-6-10(2)16-13(15-9)11-4-5-17(8-11)12(18)7-14-21(3,19)20/h6,11,14H,4-5,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 312.40 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 95829909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).