N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide

C15H22FN3O2S — CID 118119156

IUPACN-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1ccn([C@@H]2S[C@H](CC)[C@@H](C)[C@@H]2F)c(=O)n1
InChIInChI=1S/C15H22FN3O2S/c1-4-6-12(20)17-11-7-8-19(15(21)18-11)14-13(16)9(3)10(5-2)22-14/h7-10,13-14H,4-6H2,1-3H3,(H,17,18,20,21)/t9-,10-,13+,14-/m1/s1
InChIKeyPHJMOSKVBHAIGM-XYHOJCAOSA-N
MW327.43 g/mol
LogP2.98
Rot. Bonds5

About N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide

N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide (PubChem CID 118119156) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
PubChem CID118119156
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC NameN-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1ccn([C@@H]2S[C@H](CC)[C@@H](C)[C@@H]2F)c(=O)n1
InChIInChI=1S/C15H22FN3O2S/c1-4-6-12(20)17-11-7-8-19(15(21)18-11)14-13(16)9(3)10(5-2)22-14/h7-10,13-14H,4-6H2,1-3H3,(H,17,18,20,21)/t9-,10-,13+,14-/m1/s1
InChIKeyPHJMOSKVBHAIGM-XYHOJCAOSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 155736137
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 172624531
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[2-oxo-1-[(2R,3S,4S)-3,4,5-trimethyloxolan-2-yl]pyrimidin-4-yl]propanamide
CID 58196295
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044
[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
CID 10429030

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The IUPAC name of N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide (CID 118119156) is N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The canonical SMILES for N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide is CCCC(=O)Nc1ccn([C@@H]2S[C@H](CC)[C@@H](C)[C@@H]2F)c(=O)n1.
What is the InChIKey of N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The InChIKey is PHJMOSKVBHAIGM-XYHOJCAOSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-4-6-12(20)17-11-7-8-19(15(21)18-11)14-13(16)9(3)10(5-2)22-14/h7-10,13-14H,4-6H2,1-3H3,(H,17,18,20,21)/t9-,10-,13+,14-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide has a molecular weight of 327.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide is sourced from PubChem (CID 118119156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).