N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide

C13H11ClN5O2+ — CID 123835648

IUPACN-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(Cl)nc2[nH+]c[nH]c12
InChIInChI=1S/C13H10ClN5O2/c14-13-18-11-10(15-7-16-11)12(19-13)17-9(20)6-21-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,15,16,17,18,19,20)/p+1
InChIKeyZDYJPTSUCACZGE-UHFFFAOYSA-O
MW304.72 g/mol
LogP1.44
Rot. Bonds4

About N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide

N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide (PubChem CID 123835648) has the molecular formula C13H11ClN5O2+ and a molecular weight of 304.72 g/mol. Its IUPAC name is N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide
PubChem CID123835648
Molecular FormulaC13H11ClN5O2+
Molecular Weight304.72 g/mol
Exact Mass304.06
IUPAC NameN-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(Cl)nc2[nH+]c[nH]c12
InChIInChI=1S/C13H10ClN5O2/c14-13-18-11-10(15-7-16-11)12(19-13)17-9(20)6-21-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,15,16,17,18,19,20)/p+1
InChIKeyZDYJPTSUCACZGE-UHFFFAOYSA-O
XLogP1.44
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dichloropyrimidin-4-yl)-2-phenoxyacetamide
CID 114050083
N'-chloro-2-phenoxyacetohydrazide
CID 174818653
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
N-(5-bromo-2-pyridinyl)-2-phenoxyacetamide
CID 780284
N-[4-chloro-2-[(2-phenoxyacetyl)amino]phenyl]-2-phenoxyacetamide
CID 1247989
2-(4-chlorophenoxy)-N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-2-pyridinyl]acetamide
CID 1012475
N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-phenoxyacetamide
CID 9246778
N-(3,4-dichlorophenyl)-2-(4-phenoxyphenoxy)acetamide
CID 2319916
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-phenoxyacetamide
CID 83093509
N-(4-acetamidophenyl)-2-phenoxyacetamide
CID 675023
N-[4-(bromomethyl)phenyl]-2-phenoxyacetamide
CID 114310874
N-[6-(2-chloroanilino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113047377

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide?
The IUPAC name of N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide (CID 123835648) is N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide?
The canonical SMILES for N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1nc(Cl)nc2[nH+]c[nH]c12.
What is the InChIKey of N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide?
The InChIKey is ZDYJPTSUCACZGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10ClN5O2/c14-13-18-11-10(15-7-16-11)12(19-13)17-9(20)6-21-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,15,16,17,18,19,20)/p+1.
What are the key properties of N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide?
N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide has a molecular weight of 304.72 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide is sourced from PubChem (CID 123835648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).