3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide

C13H20N4O3S — CID 95826563

IUPAC3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
SMILESCc1cc(CCC(N)=O)nc([C@@H]2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C13H20N4O3S/c1-9-8-10(5-6-12(14)18)16-13(15-9)11-4-3-7-17(11)21(2,19)20/h8,11H,3-7H2,1-2H3,(H2,14,18)/t11-/m0/s1
InChIKeyHHTDAKJMMQHOIW-NSHDSACASA-N
MW312.40 g/mol
LogP0.30
Rot. Bonds5

About 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide

3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide (PubChem CID 95826563) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
PubChem CID95826563
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
SMILESCc1cc(CCC(N)=O)nc([C@@H]2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C13H20N4O3S/c1-9-8-10(5-6-12(14)18)16-13(15-9)11-4-3-7-17(11)21(2,19)20/h8,11H,3-7H2,1-2H3,(H2,14,18)/t11-/m0/s1
InChIKeyHHTDAKJMMQHOIW-NSHDSACASA-N
XLogP0.30
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidin-4-yl]propanamide
CID 95826565
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
4-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine
CID 110259453
3-[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-methylpyrimidin-4-yl]-N-(2-amino-2-oxoethyl)propanamide
CID 124975785
4-chloro-6-methyl-2-[(2R)-1-methylsulfonylpiperidin-2-yl]pyrimidine
CID 95804534
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]propanamide
CID 95827338
4-(2-ethylpyrazol-3-yl)-6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidine
CID 110101083
3-[2-(1-cyclohexylpiperidin-2-yl)-6-methylpyrimidin-4-yl]propanoic acid
CID 110256791
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256786
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
4-(2-ethylpyrazol-3-yl)-6-methyl-2-[(2R)-1-methylsulfonylpiperidin-2-yl]pyrimidine
CID 125002852

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide?
The IUPAC name of 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide (CID 95826563) is 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide?
The canonical SMILES for 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide is Cc1cc(CCC(N)=O)nc([C@@H]2CCCN2S(C)(=O)=O)n1.
What is the InChIKey of 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide?
The InChIKey is HHTDAKJMMQHOIW-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-8-10(5-6-12(14)18)16-13(15-9)11-4-3-7-17(11)21(2,19)20/h8,11H,3-7H2,1-2H3,(H2,14,18)/t11-/m0/s1.
What are the key properties of 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide?
3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide has a molecular weight of 312.40 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 95826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).