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

C22H25N3 — CID 10830368

IUPAC6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(N)cc3C3=NCCCN23)cc1
InChIInChI=1S/C22H25N3/c1-22(2,3)17-8-5-15(6-9-17)20-13-16-7-10-18(23)14-19(16)21-24-11-4-12-25(20)21/h5-10,13-14H,4,11-12,23H2,1-3H3
InChIKeyAWWFRPNILADZTP-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.53
Rot. Bonds1

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

6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine (PubChem CID 10830368) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
PubChem CID10830368
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(N)cc3C3=NCCCN23)cc1
InChIInChI=1S/C22H25N3/c1-22(2,3)17-8-5-15(6-9-17)20-13-16-7-10-18(23)14-19(16)21-24-11-4-12-25(20)21/h5-10,13-14H,4,11-12,23H2,1-3H3
InChIKeyAWWFRPNILADZTP-UHFFFAOYSA-N
XLogP4.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]isoquinolin-10-amine?
The IUPAC name of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine (CID 10830368) is 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine is CC(C)(C)c1ccc(C2=Cc3ccc(N)cc3C3=NCCCN23)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
The InChIKey is AWWFRPNILADZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-22(2,3)17-8-5-15(6-9-17)20-13-16-7-10-18(23)14-19(16)21-24-11-4-12-25(20)21/h5-10,13-14H,4,11-12,23H2,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine?
6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine has a molecular weight of 331.46 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-amine is sourced from PubChem (CID 10830368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).