2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile

C16H17N5Si — CID 169398364

IUPAC2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)C#Cc1cccc(-c2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C16H17N5Si/c1-22(2,3)8-7-11-5-4-6-12(9-11)14-13(10-17)15(18)21-16(19)20-14/h4-6,9H,1-3H3,(H4,18,19,20,21)
InChIKeyYCJUNFJPLUFJQH-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.41
Rot. Bonds1

About 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398364) has the molecular formula C16H17N5Si and a molecular weight of 307.43 g/mol. Its IUPAC name is 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398364
Molecular FormulaC16H17N5Si
Molecular Weight307.43 g/mol
Exact Mass307.13
IUPAC Name2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)C#Cc1cccc(-c2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C16H17N5Si/c1-22(2,3)8-7-11-5-4-6-12(9-11)14-13(10-17)15(18)21-16(19)20-14/h4-6,9H,1-3H3,(H4,18,19,20,21)
InChIKeyYCJUNFJPLUFJQH-UHFFFAOYSA-N
XLogP2.41
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile (CID 169398364) is 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile is C[Si](C)(C)C#Cc1cccc(-c2nc(N)nc(N)c2C#N)c1.
What is the InChIKey of 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is YCJUNFJPLUFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5Si/c1-22(2,3)8-7-11-5-4-6-12(9-11)14-13(10-17)15(18)21-16(19)20-14/h4-6,9H,1-3H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 307.43 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).