2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide

C12H18N5O3+ — CID 5047571

IUPAC2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[n+]1c[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)/p+1
InChIKeyLBEHGLCKLIRAHI-UHFFFAOYSA-O
MW280.31 g/mol
LogP-1.62
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide

2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide (PubChem CID 5047571) has the molecular formula C12H18N5O3+ and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide
PubChem CID5047571
Molecular FormulaC12H18N5O3+
Molecular Weight280.31 g/mol
Exact Mass280.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[n+]1c[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)/p+1
InChIKeyLBEHGLCKLIRAHI-UHFFFAOYSA-O
XLogP-1.62
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide with MolForge

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Related Compounds

7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
CID 4743581
7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione
CID 3491107
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(2-oxo-1H-imidazol-3-yl)-N-propan-2-ylacetamide
CID 103125257
3-(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 63799905
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 5067466
3,3-difluoro-N-propan-2-ylpropanamide
CID 177328037
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675
2-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-N-propan-2-ylacetamide
CID 60667095
2-(3-methyl-1,4-dioxophthalazin-2-yl)-N-propan-2-ylacetamide
CID 126830642
4,6-dimethyl-2-oxo-1-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-3-carboxylic acid
CID 62861236
1,3-dimethyl-2,4-dioxo-N-propan-2-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517834

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide (CID 5047571) is 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)C[n+]1c[nH]c2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide?
The InChIKey is LBEHGLCKLIRAHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide?
2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide has a molecular weight of 280.31 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 5047571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).