N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide

C18H20ClN5O5 — CID 100994564

IUPACN-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H20ClN5O5/c1-10(25)20-11-4-6-13(7-5-11)29-9-12(26)8-24-14-15(21-17(24)19)22(2)18(28)23(3)16(14)27/h4-7,12,26H,8-9H2,1-3H3,(H,20,25)
InChIKeyUKMFPLUUWOHXKG-UHFFFAOYSA-N
MW421.84 g/mol
LogP0.49
Rot. Bonds6

About N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide

N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 100994564) has the molecular formula C18H20ClN5O5 and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
PubChem CID100994564
Molecular FormulaC18H20ClN5O5
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC NameN-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H20ClN5O5/c1-10(25)20-11-4-6-13(7-5-11)29-9-12(26)8-24-14-15(21-17(24)19)22(2)18(28)23(3)16(14)27/h4-7,12,26H,8-9H2,1-3H3,(H,20,25)
InChIKeyUKMFPLUUWOHXKG-UHFFFAOYSA-N
XLogP0.49
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 100994572
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
CID 42504033
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide (CID 100994564) is N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC(O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is UKMFPLUUWOHXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O5/c1-10(25)20-11-4-6-13(7-5-11)29-9-12(26)8-24-14-15(21-17(24)19)22(2)18(28)23(3)16(14)27/h4-7,12,26H,8-9H2,1-3H3,(H,20,25).
What are the key properties of N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 421.84 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 100994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).