tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane

C15H27N3O3Si — CID 131746749

IUPACtert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane
SMILESCc1cnc(CC(CCO[Si](C)(C)C(C)(C)C)[N+](=O)[O-])nc1
InChIInChI=1S/C15H27N3O3Si/c1-12-10-16-14(17-11-12)9-13(18(19)20)7-8-21-22(5,6)15(2,3)4/h10-11,13H,7-9H2,1-6H3
InChIKeyQEPVQLWTPQTKSN-UHFFFAOYSA-N
MW325.49 g/mol
LogP3.38
Rot. Bonds7

About tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane

tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane (PubChem CID 131746749) has the molecular formula C15H27N3O3Si and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane
PubChem CID131746749
Molecular FormulaC15H27N3O3Si
Molecular Weight325.49 g/mol
Exact Mass325.18
IUPAC Nametert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane
SMILESCc1cnc(CC(CCO[Si](C)(C)C(C)(C)C)[N+](=O)[O-])nc1
InChIInChI=1S/C15H27N3O3Si/c1-12-10-16-14(17-11-12)9-13(18(19)20)7-8-21-22(5,6)15(2,3)4/h10-11,13H,7-9H2,1-6H3
InChIKeyQEPVQLWTPQTKSN-UHFFFAOYSA-N
XLogP3.38
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane (CID 131746749) is tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane is Cc1cnc(CC(CCO[Si](C)(C)C(C)(C)C)[N+](=O)[O-])nc1.
What is the InChIKey of tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane?
The InChIKey is QEPVQLWTPQTKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3Si/c1-12-10-16-14(17-11-12)9-13(18(19)20)7-8-21-22(5,6)15(2,3)4/h10-11,13H,7-9H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane?
tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane has a molecular weight of 325.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[4-(5-methylpyrimidin-2-yl)-3-nitrobutoxy]silane is sourced from PubChem (CID 131746749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).