1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione

C16H21N5O2 — CID 23455225

IUPAC1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CN1C=CC=CC1
InChIInChI=1S/C16H21N5O2/c1-12(2)9-21-14-13(15(22)18(3)16(21)23)20(10-17-14)11-19-7-5-4-6-8-19/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyRWYMQSLGNSCITA-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.90
Rot. Bonds4

About 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione

1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione (PubChem CID 23455225) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
PubChem CID23455225
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CN1C=CC=CC1
InChIInChI=1S/C16H21N5O2/c1-12(2)9-21-14-13(15(22)18(3)16(21)23)20(10-17-14)11-19-7-5-4-6-8-19/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyRWYMQSLGNSCITA-UHFFFAOYSA-N
XLogP0.90
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
7-(1-ethoxyethyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 23455241
1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione
CID 23455312
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 21272131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione (CID 23455225) is 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CN1C=CC=CC1.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione?
The InChIKey is RWYMQSLGNSCITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12(2)9-21-14-13(15(22)18(3)16(21)23)20(10-17-14)11-19-7-5-4-6-8-19/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione?
1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione has a molecular weight of 315.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 23455225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).