N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C21H25FN4O6S — CID 70645203

IUPACN-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCSCOC1CC(n2cc(CNC(=O)CF)c(NC(=O)c3ccccc3)nc2=O)OC1CO
InChIInChI=1S/C21H25FN4O6S/c1-33-12-31-15-7-18(32-16(15)11-27)26-10-14(9-23-17(28)8-22)19(25-21(26)30)24-20(29)13-5-3-2-4-6-13/h2-6,10,15-16,18,27H,7-9,11-12H2,1H3,(H,23,28)(H,24,25,29,30)
InChIKeySKNJTVCJTQFBOI-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.07
Rot. Bonds10

About N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 70645203) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID70645203
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC NameN-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCSCOC1CC(n2cc(CNC(=O)CF)c(NC(=O)c3ccccc3)nc2=O)OC1CO
InChIInChI=1S/C21H25FN4O6S/c1-33-12-31-15-7-18(32-16(15)11-27)26-10-14(9-23-17(28)8-22)19(25-21(26)30)24-20(29)13-5-3-2-4-6-13/h2-6,10,15-16,18,27H,7-9,11-12H2,1H3,(H,23,28)(H,24,25,29,30)
InChIKeySKNJTVCJTQFBOI-UHFFFAOYSA-N
XLogP1.07
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
CID 159573652
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide
CID 56931116
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 70645203) is N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CSCOC1CC(n2cc(CNC(=O)CF)c(NC(=O)c3ccccc3)nc2=O)OC1CO.
What is the InChIKey of N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is SKNJTVCJTQFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-33-12-31-15-7-18(32-16(15)11-27)26-10-14(9-23-17(28)8-22)19(25-21(26)30)24-20(29)13-5-3-2-4-6-13/h2-6,10,15-16,18,27H,7-9,11-12H2,1H3,(H,23,28)(H,24,25,29,30).
What are the key properties of N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 480.52 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 70645203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).