2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione

C27H23N3O6 — CID 11656019

IUPAC2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC
InChIInChI=1S/C27H23N3O6/c1-33-11-12-36-26-15-20-19(13-25(26)34-2)27(29-17-28-20)30-21-14-23(32)24(16-22(21)31)35-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-17H,10-12H2,1-2H3,(H,28,29,30)
InChIKeyUFFGQPGLKMFARD-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.06
Rot. Bonds9

About 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione

2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11656019) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID11656019
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC
InChIInChI=1S/C27H23N3O6/c1-33-11-12-36-26-15-20-19(13-25(26)34-2)27(29-17-28-20)30-21-14-23(32)24(16-22(21)31)35-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-17H,10-12H2,1-2H3,(H,28,29,30)
InChIKeyUFFGQPGLKMFARD-UHFFFAOYSA-N
XLogP3.06
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
CID 11584517
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-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
N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 71183994
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione (CID 11656019) is 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione is COCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC.
What is the InChIKey of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UFFGQPGLKMFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-33-11-12-36-26-15-20-19(13-25(26)34-2)27(29-17-28-20)30-21-14-23(32)24(16-22(21)31)35-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-17H,10-12H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione?
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 485.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11656019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).