N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide

C15H23FN4OS — CID 128989507

IUPACN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
SMILESCSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C15H23FN4OS/c1-11(22-3)6-15(21)19(2)9-13-7-12(16)8-20(13)14-4-5-17-10-18-14/h4-5,10-13H,6-9H2,1-3H3/t11?,12-,13-/m0/s1
InChIKeyFSIQTJKVBKPGHB-SPOOISQMSA-N
MW326.44 g/mol
LogP1.99
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide

N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide (PubChem CID 128989507) has the molecular formula C15H23FN4OS and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
PubChem CID128989507
Molecular FormulaC15H23FN4OS
Molecular Weight326.44 g/mol
Exact Mass326.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
SMILESCSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C15H23FN4OS/c1-11(22-3)6-15(21)19(2)9-13-7-12(16)8-20(13)14-4-5-17-10-18-14/h4-5,10-13H,6-9H2,1-3H3/t11?,12-,13-/m0/s1
InChIKeyFSIQTJKVBKPGHB-SPOOISQMSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide (CID 128989507) is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide is CSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The InChIKey is FSIQTJKVBKPGHB-SPOOISQMSA-N. The full InChI is InChI=1S/C15H23FN4OS/c1-11(22-3)6-15(21)19(2)9-13-7-12(16)8-20(13)14-4-5-17-10-18-14/h4-5,10-13H,6-9H2,1-3H3/t11?,12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide has a molecular weight of 326.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 128989507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).