N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide

C18H20FN3O6 — CID 54533827

IUPACN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2F)cc1
InChIInChI=1S/C18H20FN3O6/c1-3-27-11-6-4-10(5-7-11)16(25)20-15-12(19)8-22(18(26)21-15)17-14(24)13(23)9(2)28-17/h4-9,13-14,17,23-24H,3H2,1-2H3,(H,20,21,25,26)/t9-,13-,14-,17-/m1/s1
InChIKeyYYKDRBUIPYSZAE-KRQFVHPKSA-N
MW393.37 g/mol
LogP0.67
Rot. Bonds5

About N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide (PubChem CID 54533827) has the molecular formula C18H20FN3O6 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
PubChem CID54533827
Molecular FormulaC18H20FN3O6
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC NameN-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2F)cc1
InChIInChI=1S/C18H20FN3O6/c1-3-27-11-6-4-10(5-7-11)16(25)20-15-12(19)8-22(18(26)21-15)17-14(24)13(23)9(2)28-17/h4-9,13-14,17,23-24H,3H2,1-2H3,(H,20,21,25,26)/t9-,13-,14-,17-/m1/s1
InChIKeyYYKDRBUIPYSZAE-KRQFVHPKSA-N
XLogP0.67
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3-methylbenzamide
CID 54177062
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
pentan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 69347499
1,1,2,2,3,3,4,4-octadeuteriopentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 154731300
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 53394728
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 11763101
pentyl N-[1-[(2R,3R,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 58121019
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
CID 58492799
ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 54029608

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide (CID 54533827) is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2F)cc1.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide?
The InChIKey is YYKDRBUIPYSZAE-KRQFVHPKSA-N. The full InChI is InChI=1S/C18H20FN3O6/c1-3-27-11-6-4-10(5-7-11)16(25)20-15-12(19)8-22(18(26)21-15)17-14(24)13(23)9(2)28-17/h4-9,13-14,17,23-24H,3H2,1-2H3,(H,20,21,25,26)/t9-,13-,14-,17-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide?
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide has a molecular weight of 393.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide is sourced from PubChem (CID 54533827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).