N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

C16H15BrN6O4 — CID 118961088

IUPACN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C16H15BrN6O4/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11/h3-5,8H,6-7H2,1-2H3,(H,19,20,25)
InChIKeyMCHXOTCLEYGWSU-UHFFFAOYSA-N
MW435.24 g/mol
LogP0.28
Rot. Bonds5

About N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (PubChem CID 118961088) has the molecular formula C16H15BrN6O4 and a molecular weight of 435.24 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
PubChem CID118961088
Molecular FormulaC16H15BrN6O4
Molecular Weight435.24 g/mol
Exact Mass434.03
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C16H15BrN6O4/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11/h3-5,8H,6-7H2,1-2H3,(H,19,20,25)
InChIKeyMCHXOTCLEYGWSU-UHFFFAOYSA-N
XLogP0.28
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961365
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961349
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961428
N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide
CID 130464515
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide
CID 162615373
N-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 159953547
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961481
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (CID 118961088) is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The InChIKey is MCHXOTCLEYGWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O4/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11/h3-5,8H,6-7H2,1-2H3,(H,19,20,25).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide has a molecular weight of 435.24 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).