1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C31H37N9O5Si — CID 159614686

IUPAC1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C.Cn1c2c(c(=O)n(Cc3ccccn3)c1=O)CC=N2
InChIInChI=1S/C18H25N5O3Si.C13H12N4O2/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14;1-16-11-10(5-7-15-11)12(18)17(13(16)19)8-9-4-2-3-6-14-9/h5-8,12H,9-11,13H2,1-4H3;2-4,6-7H,5,8H2,1H3
InChIKeyMNDGCRZXNOHOAY-UHFFFAOYSA-N
MW643.78 g/mol
LogP1.90
Rot. Bonds9

About 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 159614686) has the molecular formula C31H37N9O5Si and a molecular weight of 643.78 g/mol. Its IUPAC name is 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID159614686
Molecular FormulaC31H37N9O5Si
Molecular Weight643.78 g/mol
Exact Mass643.27
IUPAC Name1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C.Cn1c2c(c(=O)n(Cc3ccccn3)c1=O)CC=N2
InChIInChI=1S/C18H25N5O3Si.C13H12N4O2/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14;1-16-11-10(5-7-15-11)12(18)17(13(16)19)8-9-4-2-3-6-14-9/h5-8,12H,9-11,13H2,1-4H3;2-4,6-7H,5,8H2,1H3
InChIKeyMNDGCRZXNOHOAY-UHFFFAOYSA-N
XLogP1.90
TPSA153.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione with MolForge

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Related Compounds

1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
3-Butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
CID 9464177
3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 9974009
1-Benzyl-3-cyclohexylmethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10949114
1,3-Dibenzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10970979
1-Benzyl-3-isobutyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11046285
1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11056301
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide
CID 648426
(8-(4-Methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-2-yl)(4-(pyridin-2-yl)-1,4-diazepan-1-yl)methanone
CID 44438572
(8-(4-Methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-2-yl)(4-(6-methylpyridin-2-yl)-1,4-diazepan-1-yl)methanone
CID 44438575
1,3-Dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11236233
1,3-Dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11351015

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 159614686) is 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C.Cn1c2c(c(=O)n(Cc3ccccn3)c1=O)CC=N2.
What is the InChIKey of 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is MNDGCRZXNOHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3Si.C13H12N4O2/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14;1-16-11-10(5-7-15-11)12(18)17(13(16)19)8-9-4-2-3-6-14-9/h5-8,12H,9-11,13H2,1-4H3;2-4,6-7H,5,8H2,1H3.
What are the key properties of 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 643.78 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 159614686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).