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

C29H30N4O — CID 10647216

IUPACN-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)Cc4ccccn4)cc3C3=NCCCN23)cc1
InChIInChI=1S/C29H30N4O/c1-29(2,3)22-11-8-20(9-12-22)26-17-21-10-13-24(18-25(21)28-31-15-6-16-33(26)28)32-27(34)19-23-7-4-5-14-30-23/h4-5,7-14,17-18H,6,15-16,19H2,1-3H3,(H,32,34)
InChIKeyHFLSFJBXXQYYBE-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.52
Rot. Bonds4

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

N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide (PubChem CID 10647216) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide
PubChem CID10647216
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide
SMILESCC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)Cc4ccccn4)cc3C3=NCCCN23)cc1
InChIInChI=1S/C29H30N4O/c1-29(2,3)22-11-8-20(9-12-22)26-17-21-10-13-24(18-25(21)28-31-15-6-16-33(26)28)32-27(34)19-23-7-4-5-14-30-23/h4-5,7-14,17-18H,6,15-16,19H2,1-3H3,(H,32,34)
InChIKeyHFLSFJBXXQYYBE-UHFFFAOYSA-N
XLogP5.52
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide (CID 10647216) is N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide is CC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)Cc4ccccn4)cc3C3=NCCCN23)cc1.
What is the InChIKey of N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide?
The InChIKey is HFLSFJBXXQYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-29(2,3)22-11-8-20(9-12-22)26-17-21-10-13-24(18-25(21)28-31-15-6-16-33(26)28)32-27(34)19-23-7-4-5-14-30-23/h4-5,7-14,17-18H,6,15-16,19H2,1-3H3,(H,32,34).
What are the key properties of N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide?
N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide has a molecular weight of 450.59 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-10-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 10647216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).