3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one

C21H22N4O6 — CID 24762047

IUPAC3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C21H22N4O6/c1-29-15-4-6-18(19(12-15)30-2)24-20(13-23-7-9-31-10-8-23)22-17-5-3-14(25(27)28)11-16(17)21(24)26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyVYGAWPAOVMCEQL-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.14
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one

3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one (PubChem CID 24762047) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
PubChem CID24762047
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C21H22N4O6/c1-29-15-4-6-18(19(12-15)30-2)24-20(13-23-7-9-31-10-8-23)22-17-5-3-14(25(27)28)11-16(17)21(24)26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyVYGAWPAOVMCEQL-UHFFFAOYSA-N
XLogP2.14
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one (CID 24762047) is 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one is COc1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one?
The InChIKey is VYGAWPAOVMCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-29-15-4-6-18(19(12-15)30-2)24-20(13-23-7-9-31-10-8-23)22-17-5-3-14(25(27)28)11-16(17)21(24)26/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one?
3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one has a molecular weight of 426.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 24762047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).