2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

C18H16BrN3O5 — CID 11704732

IUPAC2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC
InChIInChI=1S/C18H16BrN3O5/c1-25-3-4-27-17-8-12-10(5-16(17)26-2)18(21-9-20-12)22-13-7-14(23)11(19)6-15(13)24/h5-9H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyCDLUSJWWTUNIIH-UHFFFAOYSA-N
MW434.25 g/mol
LogP2.39
Rot. Bonds7

About 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11704732) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID11704732
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Name2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC
InChIInChI=1S/C18H16BrN3O5/c1-25-3-4-27-17-8-12-10(5-16(17)26-2)18(21-9-20-12)22-13-7-14(23)11(19)6-15(13)24/h5-9H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyCDLUSJWWTUNIIH-UHFFFAOYSA-N
XLogP2.39
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11553614
2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11648430
4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
CID 11584517
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
CID 11656019
2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11562471
6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11668355
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine
CID 155237932
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (CID 11704732) is 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is COCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC.
What is the InChIKey of 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CDLUSJWWTUNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-25-3-4-27-17-8-12-10(5-16(17)26-2)18(21-9-20-12)22-13-7-14(23)11(19)6-15(13)24/h5-9H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 434.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11704732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).