8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

C23H24N6O4 — CID 172758177

IUPAC8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(OCCN4CCOCC4)cc2CC3)nc1
InChIInChI=1S/C23H24N6O4/c30-29(31)18-3-6-21(24-15-18)26-23-25-14-17-2-1-16-13-19(4-5-20(16)22(17)27-23)33-12-9-28-7-10-32-11-8-28/h3-6,13-15H,1-2,7-12H2,(H,24,25,26,27)
InChIKeyLHWGPWBOMCSTRT-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.00
Rot. Bonds7

About 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 172758177) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID172758177
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(OCCN4CCOCC4)cc2CC3)nc1
InChIInChI=1S/C23H24N6O4/c30-29(31)18-3-6-21(24-15-18)26-23-25-14-17-2-1-16-13-19(4-5-20(16)22(17)27-23)33-12-9-28-7-10-32-11-8-28/h3-6,13-15H,1-2,7-12H2,(H,24,25,26,27)
InChIKeyLHWGPWBOMCSTRT-UHFFFAOYSA-N
XLogP3.00
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 172758177) is 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is O=[N+]([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(OCCN4CCOCC4)cc2CC3)nc1.
What is the InChIKey of 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is LHWGPWBOMCSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c30-29(31)18-3-6-21(24-15-18)26-23-25-14-17-2-1-16-13-19(4-5-20(16)22(17)27-23)33-12-9-28-7-10-32-11-8-28/h3-6,13-15H,1-2,7-12H2,(H,24,25,26,27).
What are the key properties of 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 448.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-ylethoxy)-N-(5-nitro-2-pyridinyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 172758177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).