2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione

C21H22N4O4 — CID 11668355

IUPAC2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-19-8-13-14(10-20(19)29-2)22-12-23-21(13)24-15-9-18(27)16(11-17(15)26)25-6-4-3-5-7-25/h8-12H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyPKRPRUZVYZDLRY-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.46
Rot. Bonds5

About 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione

2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11668355) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID11668355
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-19-8-13-14(10-20(19)29-2)22-12-23-21(13)24-15-9-18(27)16(11-17(15)26)25-6-4-3-5-7-25/h8-12H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyPKRPRUZVYZDLRY-UHFFFAOYSA-N
XLogP2.46
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione with MolForge

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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
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
[3-[(6,7-dimethoxyquinazolin-4-yl)amino]cyclohepta-1,3,5-trien-1-yl]methanol
CID 142018097
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
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
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
CID 11656019
4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
CID 11584517
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
CID 175487045
N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine
CID 155237932
6-chloro-2-N-(6,7-dimethoxyquinazolin-4-yl)-1,3,5-triazine-2,4-diamine
CID 10404612

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 11668355) is 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione is COc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PKRPRUZVYZDLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-19-8-13-14(10-20(19)29-2)22-12-23-21(13)24-15-9-18(27)16(11-17(15)26)25-6-4-3-5-7-25/h8-12H,3-7H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 394.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11668355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).