[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate

C20H18ClFN4O4 — CID 122192385

IUPAC[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C20H18ClFN4O4/c1-28-16-10-15-12(9-17(16)30-20(27)26-5-7-29-8-6-26)19(24-11-23-15)25-14-4-2-3-13(21)18(14)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,25)
InChIKeyOWJTXBZHHIJSJG-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.01
Rot. Bonds4

About [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate (PubChem CID 122192385) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate
PubChem CID122192385
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C20H18ClFN4O4/c1-28-16-10-15-12(9-17(16)30-20(27)26-5-7-29-8-6-26)19(24-11-23-15)25-14-4-2-3-13(21)18(14)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,25)
InChIKeyOWJTXBZHHIJSJG-UHFFFAOYSA-N
XLogP4.01
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate?
The IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate (CID 122192385) is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate?
The InChIKey is OWJTXBZHHIJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-28-16-10-15-12(9-17(16)30-20(27)26-5-7-29-8-6-26)19(24-11-23-15)25-14-4-2-3-13(21)18(14)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,25).
What are the key properties of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate?
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate has a molecular weight of 432.84 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 122192385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).