6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

C22H24N2 — CID 10567444

IUPAC6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1
InChIInChI=1S/C22H24N2/c1-22(2,3)18-11-9-16(10-12-18)20-15-17-7-4-5-8-19(17)21-23-13-6-14-24(20)21/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQFUQUZHTOIJKGG-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.95
Rot. Bonds1

About 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10567444) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10567444
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1
InChIInChI=1S/C22H24N2/c1-22(2,3)18-11-9-16(10-12-18)20-15-17-7-4-5-8-19(17)21-23-13-6-14-24(20)21/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQFUQUZHTOIJKGG-UHFFFAOYSA-N
XLogP4.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10567444) is 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is QFUQUZHTOIJKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-22(2,3)18-11-9-16(10-12-18)20-15-17-7-4-5-8-19(17)21-23-13-6-14-24(20)21/h4-5,7-12,15H,6,13-14H2,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 316.45 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).