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

C14H21FN4OS — CID 128994565

IUPACN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C14H21FN4OS/c1-18(14(20)4-6-21-2)9-12-7-11(15)8-19(12)13-3-5-16-10-17-13/h3,5,10-12H,4,6-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyOCXWLBFQMOVDIA-RYUDHWBXSA-N
MW312.41 g/mol
LogP1.60
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 128994565) has the molecular formula C14H21FN4OS and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID128994565
Molecular FormulaC14H21FN4OS
Molecular Weight312.41 g/mol
Exact Mass312.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C14H21FN4OS/c1-18(14(20)4-6-21-2)9-12-7-11(15)8-19(12)13-3-5-16-10-17-13/h3,5,10-12H,4,6-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyOCXWLBFQMOVDIA-RYUDHWBXSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.60
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-methylsulfanylpropanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide (CID 128994565) is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=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-methylsulfanylpropanamide?
The InChIKey is OCXWLBFQMOVDIA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21FN4OS/c1-18(14(20)4-6-21-2)9-12-7-11(15)8-19(12)13-3-5-16-10-17-13/h3,5,10-12H,4,6-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 312.41 g/mol, XLogP of 1.60, 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-methylsulfanylpropanamide is sourced from PubChem (CID 128994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).