acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide

C20H23Br2N5O5 — CID 159839614

IUPACacetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide
SMILESCC(=O)O.COc1cc(Br)cc(C=O)c1N.COc1cc(Br)cc2cncnc12.[H]/N=C/N
InChIInChI=1S/C9H7BrN2O.C8H8BrNO2.C2H4O2.CH4N2/c1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;1-12-7-3-6(9)2-5(4-11)8(7)10;1-2(3)4;2-1-3/h2-5H,1H3;2-4H,10H2,1H3;1H3,(H,3,4);1H,(H3,2,3)
InChIKeyDVXOEWBGSYVWTP-UHFFFAOYSA-N
MW573.24 g/mol
LogP3.90
Rot. Bonds3

About acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide

acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide (PubChem CID 159839614) has the molecular formula C20H23Br2N5O5 and a molecular weight of 573.24 g/mol. Its IUPAC name is acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide.

Molecular Properties

Compound Nameacetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide
PubChem CID159839614
Molecular FormulaC20H23Br2N5O5
Molecular Weight573.24 g/mol
Exact Mass571.01
IUPAC Nameacetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide
SMILESCC(=O)O.COc1cc(Br)cc(C=O)c1N.COc1cc(Br)cc2cncnc12.[H]/N=C/N
InChIInChI=1S/C9H7BrN2O.C8H8BrNO2.C2H4O2.CH4N2/c1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;1-12-7-3-6(9)2-5(4-11)8(7)10;1-2(3)4;2-1-3/h2-5H,1H3;2-4H,10H2,1H3;1H3,(H,3,4);1H,(H3,2,3)
InChIKeyDVXOEWBGSYVWTP-UHFFFAOYSA-N
XLogP3.90
TPSA174.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.24
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-Bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid
CID 23157930
4-[(6-Bromo-8-methoxyquinazolin-4-yl)amino]benzamide
CID 137442931
6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline
CID 155339908
Ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate
CID 155666405
Ethyl 2-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethyl-ethylamino]pyrimidine-5-carboxylate
CID 155666408
Ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate
CID 155666410
Ethyl 2-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethyl-methylamino]pyrimidine-5-carboxylate
CID 155666412
Ethyl 2-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethyl-propan-2-ylamino]pyrimidine-5-carboxylate
CID 155666429
acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide
CID 159302314
3-Methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine
CID 159313277
6-bromo-8-methoxy-N-methyl-2-pyridin-3-ylquinazolin-4-amine;6-bromo-8-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;methanamine
CID 159440291
2-Amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline
CID 159755082

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide?
The IUPAC name of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide (CID 159839614) is acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide.
What is the SMILES notation for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide?
The canonical SMILES for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide is CC(=O)O.COc1cc(Br)cc(C=O)c1N.COc1cc(Br)cc2cncnc12.[H]/N=C/N.
What is the InChIKey of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide?
The InChIKey is DVXOEWBGSYVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O.C8H8BrNO2.C2H4O2.CH4N2/c1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;1-12-7-3-6(9)2-5(4-11)8(7)10;1-2(3)4;2-1-3/h2-5H,1H3;2-4H,10H2,1H3;1H3,(H,3,4);1H,(H3,2,3).
What are the key properties of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide?
acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide has a molecular weight of 573.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide is sourced from PubChem (CID 159839614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).