1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine

C21H21Cl3N4O — CID 76605150

IUPAC1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine
SMILESCCON=C(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N4O/c1-3-17(26-29-4-2)14-7-8-15(23)19-20(14)28-11-5-10-27(21(28)25-19)18-9-6-13(22)12-16(18)24/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyZERLXXXJSXSOLL-UHFFFAOYSA-N
MW451.79 g/mol
LogP6.69
Rot. Bonds5

About 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine

1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine (PubChem CID 76605150) has the molecular formula C21H21Cl3N4O and a molecular weight of 451.79 g/mol. Its IUPAC name is 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine.

Molecular Properties

Compound Name1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine
PubChem CID76605150
Molecular FormulaC21H21Cl3N4O
Molecular Weight451.79 g/mol
Exact Mass450.08
IUPAC Name1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine
SMILESCCON=C(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N4O/c1-3-17(26-29-4-2)14-7-8-15(23)19-20(14)28-11-5-10-27(21(28)25-19)18-9-6-13(22)12-16(18)24/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyZERLXXXJSXSOLL-UHFFFAOYSA-N
XLogP6.69
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine?
The IUPAC name of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine (CID 76605150) is 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine.
What is the SMILES notation for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine?
The canonical SMILES for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine is CCON=C(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine?
The InChIKey is ZERLXXXJSXSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O/c1-3-17(26-29-4-2)14-7-8-15(23)19-20(14)28-11-5-10-27(21(28)25-19)18-9-6-13(22)12-16(18)24/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine?
1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine has a molecular weight of 451.79 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine is sourced from PubChem (CID 76605150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).