N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

C18H21N3O5 — CID 57058563

IUPACN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13?,14-,15-/m0/s1
InChIKeyYBIPXNGIZQPUCU-FGRDXJNISA-N
MW359.38 g/mol
LogP0.18
Rot. Bonds5

About N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 57058563) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
PubChem CID57058563
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13?,14-,15-/m0/s1
InChIKeyYBIPXNGIZQPUCU-FGRDXJNISA-N
XLogP0.18
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide
CID 57002143
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
CID 57238319
2-(benzenesulfonyl)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 57168397
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9,10-dihydroanthracene-9-carboxamide
CID 5275938
(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454
3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 57166802
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
CID 67700938
5-(2,6-dichlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]pentanamide
CID 18633435

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (CID 57058563) is N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is CCc1cn([C@@H]2CC(O)[C@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is YBIPXNGIZQPUCU-FGRDXJNISA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13?,14-,15-/m0/s1.
What are the key properties of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 359.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 57058563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).