3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

C22H21N5O2 — CID 71912921

IUPAC3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1ccc(-c2nn3c(N4CCOCC4)nc4ccccc4c3nc2=O)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-7-8-16(13-15(14)2)19-21(28)24-20-17-5-3-4-6-18(17)23-22(27(20)25-19)26-9-11-29-12-10-26/h3-8,13H,9-12H2,1-2H3
InChIKeyNSMIWCWLSDWZLS-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.76
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71912921) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71912921
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1ccc(-c2nn3c(N4CCOCC4)nc4ccccc4c3nc2=O)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-7-8-16(13-15(14)2)19-21(28)24-20-17-5-3-4-6-18(17)23-22(27(20)25-19)26-9-11-29-12-10-26/h3-8,13H,9-12H2,1-2H3
InChIKeyNSMIWCWLSDWZLS-UHFFFAOYSA-N
XLogP2.76
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71912921) is 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is Cc1ccc(-c2nn3c(N4CCOCC4)nc4ccccc4c3nc2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is NSMIWCWLSDWZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-7-8-16(13-15(14)2)19-21(28)24-20-17-5-3-4-6-18(17)23-22(27(20)25-19)26-9-11-29-12-10-26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 387.44 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-6-morpholin-4-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71912921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).