N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide

C11H15BrN6O — CID 143600172

IUPACN'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide
SMILESCCCCCn1c(=O)nc(/N=C/N)c2[nH]c(Br)nc21
InChIInChI=1S/C11H15BrN6O/c1-2-3-4-5-18-9-7(15-10(12)17-9)8(14-6-13)16-11(18)19/h6H,2-5H2,1H3,(H,15,17)(H2,13,14,16,19)
InChIKeyVDEUHOCNMKQGIE-UHFFFAOYSA-N
MW327.19 g/mol
LogP1.69
Rot. Bonds5

About N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide

N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide (PubChem CID 143600172) has the molecular formula C11H15BrN6O and a molecular weight of 327.19 g/mol. Its IUPAC name is N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide.

Molecular Properties

Compound NameN'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide
PubChem CID143600172
Molecular FormulaC11H15BrN6O
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC NameN'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide
SMILESCCCCCn1c(=O)nc(/N=C/N)c2[nH]c(Br)nc21
InChIInChI=1S/C11H15BrN6O/c1-2-3-4-5-18-9-7(15-10(12)17-9)8(14-6-13)16-11(18)19/h6H,2-5H2,1H3,(H,15,17)(H2,13,14,16,19)
InChIKeyVDEUHOCNMKQGIE-UHFFFAOYSA-N
XLogP1.69
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955139
7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25062249
6-hydrazinyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
CID 59853805
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135984695
4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
CID 136688380
3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
CID 70242188
8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239952
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide
CID 71153594
N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 87126286

Frequently Asked Questions

What is the IUPAC name of N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide?
The IUPAC name of N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide (CID 143600172) is N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide.
What is the SMILES notation for N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide?
The canonical SMILES for N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide is CCCCCn1c(=O)nc(/N=C/N)c2[nH]c(Br)nc21.
What is the InChIKey of N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide?
The InChIKey is VDEUHOCNMKQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6O/c1-2-3-4-5-18-9-7(15-10(12)17-9)8(14-6-13)16-11(18)19/h6H,2-5H2,1H3,(H,15,17)(H2,13,14,16,19).
What are the key properties of N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide?
N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide has a molecular weight of 327.19 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide is sourced from PubChem (CID 143600172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).