N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide

C21H26ClN3O8 — CID 71342205

IUPACN-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3OC(C)OCCCl)c(=O)n2)cc1
InChIInChI=1S/C21H26ClN3O8/c1-12(31-10-8-22)32-18-17(27)15(11-26)33-20(18)25-9-7-16(24-21(25)29)23-19(28)13-3-5-14(30-2)6-4-13/h3-7,9,12,15,17-18,20,26-27H,8,10-11H2,1-2H3,(H,23,24,28,29)
InChIKeyRLNBIGDRDZOFMJ-UHFFFAOYSA-N
MW483.91 g/mol
LogP0.74
Rot. Bonds10

About N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide

N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide (PubChem CID 71342205) has the molecular formula C21H26ClN3O8 and a molecular weight of 483.91 g/mol. Its IUPAC name is N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
PubChem CID71342205
Molecular FormulaC21H26ClN3O8
Molecular Weight483.91 g/mol
Exact Mass483.14
IUPAC NameN-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3OC(C)OCCCl)c(=O)n2)cc1
InChIInChI=1S/C21H26ClN3O8/c1-12(31-10-8-22)32-18-17(27)15(11-26)33-20(18)25-9-7-16(24-21(25)29)23-19(28)13-3-5-14(30-2)6-4-13/h3-7,9,12,15,17-18,20,26-27H,8,10-11H2,1-2H3,(H,23,24,28,29)
InChIKeyRLNBIGDRDZOFMJ-UHFFFAOYSA-N
XLogP0.74
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 7291906
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953080
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
N-[1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 150568808
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 15755632
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide (CID 71342205) is N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3OC(C)OCCCl)c(=O)n2)cc1.
What is the InChIKey of N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide?
The InChIKey is RLNBIGDRDZOFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O8/c1-12(31-10-8-22)32-18-17(27)15(11-26)33-20(18)25-9-7-16(24-21(25)29)23-19(28)13-3-5-14(30-2)6-4-13/h3-7,9,12,15,17-18,20,26-27H,8,10-11H2,1-2H3,(H,23,24,28,29).
What are the key properties of N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide?
N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide has a molecular weight of 483.91 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 71342205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).