2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile

C12H15N5O2 — CID 51058625

IUPAC2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
SMILESCCCn1c(C)nc2c1c(=O)n(CC#N)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,6-7H2,1-3H3
InChIKeyFEYYDYSCJCFOQT-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.14
Rot. Bonds3

About 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile

2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile (PubChem CID 51058625) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
PubChem CID51058625
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
SMILESCCCn1c(C)nc2c1c(=O)n(CC#N)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,6-7H2,1-3H3
InChIKeyFEYYDYSCJCFOQT-UHFFFAOYSA-N
XLogP0.14
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
CID 51058636
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472
1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
CID 20562678
2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
CID 158557686
7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
CID 70578145
3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855929
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
CID 20562635
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile?
The IUPAC name of 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile (CID 51058625) is 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile is CCCn1c(C)nc2c1c(=O)n(CC#N)c(=O)n2C.
What is the InChIKey of 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile?
The InChIKey is FEYYDYSCJCFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,6-7H2,1-3H3.
What are the key properties of 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile?
2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile has a molecular weight of 261.28 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile is sourced from PubChem (CID 51058625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).