N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine

C36H37N3 — CID 10625555

IUPACN,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=NCCCN23)cc1
InChIInChI=1S/C36H37N3/c1-36(2,3)31-18-15-29(16-19-31)34-23-30-17-20-32(24-33(30)35-37-21-10-22-39(34)35)38(25-27-11-6-4-7-12-27)26-28-13-8-5-9-14-28/h4-9,11-20,23-24H,10,21-22,25-26H2,1-3H3
InChIKeyGQMLRTPTZZNTIB-UHFFFAOYSA-N
MW511.71 g/mol
LogP8.15
Rot. Bonds6

About N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine

N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine (PubChem CID 10625555) has the molecular formula C36H37N3 and a molecular weight of 511.71 g/mol. Its IUPAC name is N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine.

Molecular Properties

Compound NameN,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
PubChem CID10625555
Molecular FormulaC36H37N3
Molecular Weight511.71 g/mol
Exact Mass511.30
IUPAC NameN,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=NCCCN23)cc1
InChIInChI=1S/C36H37N3/c1-36(2,3)31-18-15-29(16-19-31)34-23-30-17-20-32(24-33(30)35-37-21-10-22-39(34)35)38(25-27-11-6-4-7-12-27)26-28-13-8-5-9-14-28/h4-9,11-20,23-24H,10,21-22,25-26H2,1-3H3
InChIKeyGQMLRTPTZZNTIB-UHFFFAOYSA-N
XLogP8.15
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
The IUPAC name of N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine (CID 10625555) is N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine.
What is the SMILES notation for N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
The canonical SMILES for N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine is CC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=NCCCN23)cc1.
What is the InChIKey of N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
The InChIKey is GQMLRTPTZZNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3/c1-36(2,3)31-18-15-29(16-19-31)34-23-30-17-20-32(24-33(30)35-37-21-10-22-39(34)35)38(25-27-11-6-4-7-12-27)26-28-13-8-5-9-14-28/h4-9,11-20,23-24H,10,21-22,25-26H2,1-3H3.
What are the key properties of N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine has a molecular weight of 511.71 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine is sourced from PubChem (CID 10625555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).