methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

C22H20N6O4 — CID 3826571

IUPACmethyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
SMILESCOC(=O)CN(c1nc(-c2ccccc2)c2cc(C)ccc2n1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C22H20N6O4/c1-14-9-10-17-16(11-14)19(15-7-5-4-6-8-15)25-22(24-17)27(12-18(29)32-3)21-20(28(30)31)23-13-26(21)2/h4-11,13H,12H2,1-3H3
InChIKeySAPCDKKFGXYXNM-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.56
Rot. Bonds6

About methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate (PubChem CID 3826571) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
PubChem CID3826571
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Namemethyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
SMILESCOC(=O)CN(c1nc(-c2ccccc2)c2cc(C)ccc2n1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C22H20N6O4/c1-14-9-10-17-16(11-14)19(15-7-5-4-6-8-15)25-22(24-17)27(12-18(29)32-3)21-20(28(30)31)23-13-26(21)2/h4-11,13H,12H2,1-3H3
InChIKeySAPCDKKFGXYXNM-UHFFFAOYSA-N
XLogP3.56
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.56
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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Related Compounds

N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095996
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide
CID 4729173
(2S)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 929491
butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
CID 4729055
3,4,5-trimethoxy-N'-(6-methyl-4-phenylquinazolin-2-yl)benzohydrazide
CID 3339295
2-ethoxy-6-methyl-4-phenylquinazoline
CID 742337
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
6-methyl-N,4-diphenylquinazolin-2-amine
CID 782168
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
CID 46507429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The IUPAC name of methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate (CID 3826571) is methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate is COC(=O)CN(c1nc(-c2ccccc2)c2cc(C)ccc2n1)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The InChIKey is SAPCDKKFGXYXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-14-9-10-17-16(11-14)19(15-7-5-4-6-8-15)25-22(24-17)27(12-18(29)32-3)21-20(28(30)31)23-13-26(21)2/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate has a molecular weight of 432.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate is sourced from PubChem (CID 3826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).