2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one

C28H24Cl2N4O5 — CID 134150363

IUPAC2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1OCCN(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H24Cl2N4O5/c1-37-24-12-19-22(31-16-32-27(19)33-18-7-8-20(29)21(30)11-18)13-25(24)39-15-26-28(36)34(9-10-38-26)14-23(35)17-5-3-2-4-6-17/h2-8,11-13,16,26H,9-10,14-15H2,1H3,(H,31,32,33)
InChIKeyTYDHEVOVJOWAEX-UHFFFAOYSA-N
MW567.43 g/mol
LogP5.18
Rot. Bonds9

About 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one

2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one (PubChem CID 134150363) has the molecular formula C28H24Cl2N4O5 and a molecular weight of 567.43 g/mol. Its IUPAC name is 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one.

Molecular Properties

Compound Name2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
PubChem CID134150363
Molecular FormulaC28H24Cl2N4O5
Molecular Weight567.43 g/mol
Exact Mass566.11
IUPAC Name2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1OCCN(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H24Cl2N4O5/c1-37-24-12-19-22(31-16-32-27(19)33-18-7-8-20(29)21(30)11-18)13-25(24)39-15-26-28(36)34(9-10-38-26)14-23(35)17-5-3-2-4-6-17/h2-8,11-13,16,26H,9-10,14-15H2,1H3,(H,31,32,33)
InChIKeyTYDHEVOVJOWAEX-UHFFFAOYSA-N
XLogP5.18
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one?
The IUPAC name of 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one (CID 134150363) is 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one.
What is the SMILES notation for 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one?
The canonical SMILES for 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1OCCN(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one?
The InChIKey is TYDHEVOVJOWAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O5/c1-37-24-12-19-22(31-16-32-27(19)33-18-7-8-20(29)21(30)11-18)13-25(24)39-15-26-28(36)34(9-10-38-26)14-23(35)17-5-3-2-4-6-17/h2-8,11-13,16,26H,9-10,14-15H2,1H3,(H,31,32,33).
What are the key properties of 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one?
2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one has a molecular weight of 567.43 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one is sourced from PubChem (CID 134150363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).