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

C18H15ClN2 — CID 10685259

IUPAC6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESClc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1
InChIInChI=1S/C18H15ClN2/c19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)18-20-10-3-11-21(17)18/h1-2,4-9,12H,3,10-11H2
InChIKeyLSZPKCZNAQJIKP-UHFFFAOYSA-N
MW294.79 g/mol
LogP4.30
Rot. Bonds1

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

6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10685259) has the molecular formula C18H15ClN2 and a molecular weight of 294.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10685259
Molecular FormulaC18H15ClN2
Molecular Weight294.79 g/mol
Exact Mass294.09
IUPAC Name6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESClc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1
InChIInChI=1S/C18H15ClN2/c19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)18-20-10-3-11-21(17)18/h1-2,4-9,12H,3,10-11H2
InChIKeyLSZPKCZNAQJIKP-UHFFFAOYSA-N
XLogP4.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 54.30
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-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10685259) is 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is LSZPKCZNAQJIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2/c19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)18-20-10-3-11-21(17)18/h1-2,4-9,12H,3,10-11H2.
What are the key properties of 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 294.79 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10685259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).