4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H32N4O3Si — CID 68845627

IUPAC4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1cnc2c(C#N)c(-c3ccccc3)n(CCCOc3ccccc3)c2c1=O
InChIInChI=1S/C28H32N4O3Si/c1-36(2,3)18-17-34-21-31-20-30-25-24(19-29)26(22-11-6-4-7-12-22)32(27(25)28(31)33)15-10-16-35-23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-18,21H2,1-3H3
InChIKeyCCMDXVPLKIUPFY-UHFFFAOYSA-N
MW500.68 g/mol
LogP5.52
Rot. Bonds11

About 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68845627) has the molecular formula C28H32N4O3Si and a molecular weight of 500.68 g/mol. Its IUPAC name is 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID68845627
Molecular FormulaC28H32N4O3Si
Molecular Weight500.68 g/mol
Exact Mass500.22
IUPAC Name4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1cnc2c(C#N)c(-c3ccccc3)n(CCCOc3ccccc3)c2c1=O
InChIInChI=1S/C28H32N4O3Si/c1-36(2,3)18-17-34-21-31-20-30-25-24(19-29)26(22-11-6-4-7-12-22)32(27(25)28(31)33)15-10-16-35-23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-18,21H2,1-3H3
InChIKeyCCMDXVPLKIUPFY-UHFFFAOYSA-N
XLogP5.52
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridine-7-carbonitrile
CID 86725368
6-chloro-4-[(2,6-dichlorophenyl)methyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridine-7-carbonitrile
CID 125498209
trimethyl-[2-[[7-(2-trimethylsilylethoxymethoxy)benzimidazol-1-yl]methoxy]ethyl]silane
CID 67293077
2-[(5-bromo-4-phenoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 154675122
benzyl 2-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 140929543
[5-cyano-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]carbamic acid
CID 22343067
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 53131691
6-(4-fluorophenyl)-8-methoxy-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 90258343
phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate
CID 122179638
1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
CID 156708080
8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11140020

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68845627) is 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is C[Si](C)(C)CCOCn1cnc2c(C#N)c(-c3ccccc3)n(CCCOc3ccccc3)c2c1=O.
What is the InChIKey of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is CCMDXVPLKIUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3Si/c1-36(2,3)18-17-34-21-31-20-30-25-24(19-29)26(22-11-6-4-7-12-22)32(27(25)28(31)33)15-10-16-35-23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-18,21H2,1-3H3.
What are the key properties of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 500.68 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68845627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).