2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide

C16H26N6O3 — CID 91901173

IUPAC2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H26N6O3/c1-9(2)6-17-11(23)8-22-12-13(19-15(22)18-7-10(3)4)21(5)16(25)20-14(12)24/h9-10H,6-8H2,1-5H3,(H,17,23)(H,18,19)(H,20,24,25)
InChIKeyLAEAQLVWEPKJQI-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.26
Rot. Bonds7

About 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide

2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide (PubChem CID 91901173) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
PubChem CID91901173
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H26N6O3/c1-9(2)6-17-11(23)8-22-12-13(19-15(22)18-7-10(3)4)21(5)16(25)20-14(12)24/h9-10H,6-8H2,1-5H3,(H,17,23)(H,18,19)(H,20,24,25)
InChIKeyLAEAQLVWEPKJQI-UHFFFAOYSA-N
XLogP0.26
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide (CID 91901173) is 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is LAEAQLVWEPKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-9(2)6-17-11(23)8-22-12-13(19-15(22)18-7-10(3)4)21(5)16(25)20-14(12)24/h9-10H,6-8H2,1-5H3,(H,17,23)(H,18,19)(H,20,24,25).
What are the key properties of 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide?
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 350.42 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 91901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).