[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane

C28H30N2Si — CID 10669945

IUPAC[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(C2=C(Cc3ccccc3)c3ccccc3C3=NCCCN32)cc1
InChIInChI=1S/C28H30N2Si/c1-31(2,3)23-16-14-22(15-17-23)27-26(20-21-10-5-4-6-11-21)24-12-7-8-13-25(24)28-29-18-9-19-30(27)28/h4-8,10-17H,9,18-20H2,1-3H3
InChIKeyDKZLYPMSFIYSTJ-UHFFFAOYSA-N
MW422.65 g/mol
LogP5.81
Rot. Bonds4

About [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane

[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane (PubChem CID 10669945) has the molecular formula C28H30N2Si and a molecular weight of 422.65 g/mol. Its IUPAC name is [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane.

Molecular Properties

Compound Name[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane
PubChem CID10669945
Molecular FormulaC28H30N2Si
Molecular Weight422.65 g/mol
Exact Mass422.22
IUPAC Name[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(C2=C(Cc3ccccc3)c3ccccc3C3=NCCCN32)cc1
InChIInChI=1S/C28H30N2Si/c1-31(2,3)23-16-14-22(15-17-23)27-26(20-21-10-5-4-6-11-21)24-12-7-8-13-25(24)28-29-18-9-19-30(27)28/h4-8,10-17H,9,18-20H2,1-3H3
InChIKeyDKZLYPMSFIYSTJ-UHFFFAOYSA-N
XLogP5.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane?
The IUPAC name of [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane (CID 10669945) is [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane.
What is the SMILES notation for [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane?
The canonical SMILES for [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane is C[Si](C)(C)c1ccc(C2=C(Cc3ccccc3)c3ccccc3C3=NCCCN32)cc1.
What is the InChIKey of [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane?
The InChIKey is DKZLYPMSFIYSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2Si/c1-31(2,3)23-16-14-22(15-17-23)27-26(20-21-10-5-4-6-11-21)24-12-7-8-13-25(24)28-29-18-9-19-30(27)28/h4-8,10-17H,9,18-20H2,1-3H3.
What are the key properties of [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane?
[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane has a molecular weight of 422.65 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane is sourced from PubChem (CID 10669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).