4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one

C26H28ClFN4O4 — CID 18762834

IUPAC4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
SMILESCC1(C)CN(CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCC2)CC(=O)O1
InChIInChI=1S/C26H28ClFN4O4/c1-26(2)14-32(13-24(33)36-26)8-9-34-22-12-21-18(11-23(22)35-17-4-3-5-17)25(30-15-29-21)31-16-6-7-20(28)19(27)10-16/h6-7,10-12,15,17H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyCCEJFLUXVPEPKO-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one

4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one (PubChem CID 18762834) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one.

Molecular Properties

Compound Name4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
PubChem CID18762834
Molecular FormulaC26H28ClFN4O4
Molecular Weight514.99 g/mol
Exact Mass514.18
IUPAC Name4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
SMILESCC1(C)CN(CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCC2)CC(=O)O1
InChIInChI=1S/C26H28ClFN4O4/c1-26(2)14-32(13-24(33)36-26)8-9-34-22-12-21-18(11-23(22)35-17-4-3-5-17)25(30-15-29-21)31-16-6-7-20(28)19(27)10-16/h6-7,10-12,15,17H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyCCEJFLUXVPEPKO-UHFFFAOYSA-N
XLogP5.11
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one with MolForge

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Related Compounds

4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 70025720
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
CID 90923384
4-[3-[7-cyclopentyloxy-4-(2-phenylethylamino)quinazolin-6-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 70130915
N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
CID 151978567
N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 90702530
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one?
The IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one (CID 18762834) is 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one.
What is the SMILES notation for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one?
The canonical SMILES for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one is CC1(C)CN(CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCC2)CC(=O)O1.
What is the InChIKey of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one?
The InChIKey is CCEJFLUXVPEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-26(2)14-32(13-24(33)36-26)8-9-34-22-12-21-18(11-23(22)35-17-4-3-5-17)25(30-15-29-21)31-16-6-7-20(28)19(27)10-16/h6-7,10-12,15,17H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one?
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one has a molecular weight of 514.99 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one is sourced from PubChem (CID 18762834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).