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

C27H26N4O5 — CID 87870945

IUPAC2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(Nc3ccc(N4CC4C)cc3C3=CC(=O)C=CC3=O)c2cc1OC
InChIInChI=1S/C27H26N4O5/c1-16-14-31(16)17-4-6-22(19(10-17)20-11-18(32)5-7-24(20)33)30-27-21-12-25(35-3)26(36-9-8-34-2)13-23(21)28-15-29-27/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,28,29,30)
InChIKeyUZOVQCHCKQDPQO-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.71
Rot. Bonds9

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

2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 87870945) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID87870945
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOCCOc1cc2ncnc(Nc3ccc(N4CC4C)cc3C3=CC(=O)C=CC3=O)c2cc1OC
InChIInChI=1S/C27H26N4O5/c1-16-14-31(16)17-4-6-22(19(10-17)20-11-18(32)5-7-24(20)33)30-27-21-12-25(35-3)26(36-9-8-34-2)13-23(21)28-15-29-27/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,28,29,30)
InChIKeyUZOVQCHCKQDPQO-UHFFFAOYSA-N
XLogP3.71
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.71
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11553614
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-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11648430
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
2-chloro-3-[[6-methoxy-7-(3-methoxypropoxy)quinazolin-4-yl]amino]phenol
CID 118112159
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
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-cyclopenta[b]pyran-5-yl-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 68738104

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione (CID 87870945) is 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione is COCCOc1cc2ncnc(Nc3ccc(N4CC4C)cc3C3=CC(=O)C=CC3=O)c2cc1OC.
What is the InChIKey of 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UZOVQCHCKQDPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-14-31(16)17-4-6-22(19(10-17)20-11-18(32)5-7-24(20)33)30-27-21-12-25(35-3)26(36-9-8-34-2)13-23(21)28-15-29-27/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione?
2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 486.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87870945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).