1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione

C14H21N5O2 — CID 936005

IUPAC1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCC1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C14H21N5O2/c1-10-4-6-18(7-5-10)9-19-8-15-12-11(19)13(20)17(3)14(21)16(12)2/h8,10H,4-7,9H2,1-3H3
InChIKeyNCQBWJBALVNKEY-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.12
Rot. Bonds2

About 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione (PubChem CID 936005) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
PubChem CID936005
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCC1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C14H21N5O2/c1-10-4-6-18(7-5-10)9-19-8-15-12-11(19)13(20)17(3)14(21)16(12)2/h8,10H,4-7,9H2,1-3H3
InChIKeyNCQBWJBALVNKEY-UHFFFAOYSA-N
XLogP0.12
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
CID 58493577
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 112797028
1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione
CID 58493553
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione (CID 936005) is 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione is CC1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The InChIKey is NCQBWJBALVNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10-4-6-18(7-5-10)9-19-8-15-12-11(19)13(20)17(3)14(21)16(12)2/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione has a molecular weight of 291.36 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 936005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).