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

C26H32N2 — CID 11793675

IUPAC7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCC1=C(c2ccc(C(C)(C)C)cc2)N2CCCN=C2c2ccccc21
InChIInChI=1S/C26H32N2/c1-5-6-10-22-21-11-7-8-12-23(21)25-27-17-9-18-28(25)24(22)19-13-15-20(16-14-19)26(2,3)4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3
InChIKeyVNBPNFZLNMXVOP-UHFFFAOYSA-N
MW372.56 g/mol
LogP6.51
Rot. Bonds4

About 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 11793675) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID11793675
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCC1=C(c2ccc(C(C)(C)C)cc2)N2CCCN=C2c2ccccc21
InChIInChI=1S/C26H32N2/c1-5-6-10-22-21-11-7-8-12-23(21)25-27-17-9-18-28(25)24(22)19-13-15-20(16-14-19)26(2,3)4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3
InChIKeyVNBPNFZLNMXVOP-UHFFFAOYSA-N
XLogP6.51
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 56.51
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 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 11793675) is 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is CCCCC1=C(c2ccc(C(C)(C)C)cc2)N2CCCN=C2c2ccccc21.
What is the InChIKey of 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is VNBPNFZLNMXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2/c1-5-6-10-22-21-11-7-8-12-23(21)25-27-17-9-18-28(25)24(22)19-13-15-20(16-14-19)26(2,3)4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3.
What are the key properties of 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 372.56 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 11793675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).