2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

C22H22N6O3 — CID 42864436

IUPAC2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1ccc2nc(N3CC(C)OC(C)C3)n3c(-c4ccccc4[N+](=O)[O-])nnc3c2c1
InChIInChI=1S/C22H22N6O3/c1-13-8-9-18-17(10-13)21-25-24-20(16-6-4-5-7-19(16)28(29)30)27(21)22(23-18)26-11-14(2)31-15(3)12-26/h4-10,14-15H,11-12H2,1-3H3
InChIKeyYFKJYPDUFGKTMH-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.77
Rot. Bonds3

About 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (PubChem CID 42864436) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
PubChem CID42864436
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1ccc2nc(N3CC(C)OC(C)C3)n3c(-c4ccccc4[N+](=O)[O-])nnc3c2c1
InChIInChI=1S/C22H22N6O3/c1-13-8-9-18-17(10-13)21-25-24-20(16-6-4-5-7-19(16)28(29)30)27(21)22(23-18)26-11-14(2)31-15(3)12-26/h4-10,14-15H,11-12H2,1-3H3
InChIKeyYFKJYPDUFGKTMH-UHFFFAOYSA-N
XLogP3.77
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine with MolForge

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Related Compounds

5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46163581
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2,6-dimethylmorpholine
CID 42852287
(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 93329272
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
CID 46064032
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 46063453
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497
3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865048
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994273

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (CID 42864436) is 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is Cc1ccc2nc(N3CC(C)OC(C)C3)n3c(-c4ccccc4[N+](=O)[O-])nnc3c2c1.
What is the InChIKey of 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The InChIKey is YFKJYPDUFGKTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-8-9-18-17(10-13)21-25-24-20(16-6-4-5-7-19(16)28(29)30)27(21)22(23-18)26-11-14(2)31-15(3)12-26/h4-10,14-15H,11-12H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine has a molecular weight of 418.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is sourced from PubChem (CID 42864436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).