acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide

C21H27Br2N7O4 — CID 159083601

IUPACacetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide
SMILESC.CC(=O)O.COc1ccc(Br)c(C#N)c1N.COc1ccc(Br)c2c(N)ncnc12.[H]/N=C/N
InChIInChI=1S/C9H8BrN3O.C8H7BrN2O.C2H4O2.CH4N2.CH4/c1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11;1-12-7-3-2-6(9)5(4-10)8(7)11;1-2(3)4;2-1-3;/h2-4H,1H3,(H2,11,12,13);2-3H,11H2,1H3;1H3,(H,3,4);1H,(H3,2,3);1H4
InChIKeyMEQZKXMYSKRGKV-UHFFFAOYSA-N
MW601.30 g/mol
LogP4.17
Rot. Bonds2

About acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide

acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide (PubChem CID 159083601) has the molecular formula C21H27Br2N7O4 and a molecular weight of 601.30 g/mol. Its IUPAC name is acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide.

Molecular Properties

Compound Nameacetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide
PubChem CID159083601
Molecular FormulaC21H27Br2N7O4
Molecular Weight601.30 g/mol
Exact Mass599.05
IUPAC Nameacetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide
SMILESC.CC(=O)O.COc1ccc(Br)c(C#N)c1N.COc1ccc(Br)c2c(N)ncnc12.[H]/N=C/N
InChIInChI=1S/C9H8BrN3O.C8H7BrN2O.C2H4O2.CH4N2.CH4/c1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11;1-12-7-3-2-6(9)5(4-10)8(7)11;1-2(3)4;2-1-3;/h2-4H,1H3,(H2,11,12,13);2-3H,11H2,1H3;1H3,(H,3,4);1H,(H3,2,3);1H4
InChIKeyMEQZKXMYSKRGKV-UHFFFAOYSA-N
XLogP4.17
TPSA207.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.30
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide?
The IUPAC name of acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide (CID 159083601) is acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide.
What is the SMILES notation for acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide?
The canonical SMILES for acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide is C.CC(=O)O.COc1ccc(Br)c(C#N)c1N.COc1ccc(Br)c2c(N)ncnc12.[H]/N=C/N.
What is the InChIKey of acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide?
The InChIKey is MEQZKXMYSKRGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O.C8H7BrN2O.C2H4O2.CH4N2.CH4/c1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11;1-12-7-3-2-6(9)5(4-10)8(7)11;1-2(3)4;2-1-3;/h2-4H,1H3,(H2,11,12,13);2-3H,11H2,1H3;1H3,(H,3,4);1H,(H3,2,3);1H4.
What are the key properties of acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide?
acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide has a molecular weight of 601.30 g/mol, XLogP of 4.17, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide is sourced from PubChem (CID 159083601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).