tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate

C25H29ClN4O5 — CID 118710440

IUPACtert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate
SMILESCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-12-20-19(11-21(22)32-4)23(28-15-27-20)29-17-7-5-6-16(26)10-17/h5-7,10-12,15,18H,8-9,13-14H2,1-4H3,(H,27,28,29)
InChIKeyDFOQHUSCBNQWKL-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 118710440) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID118710440
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Nametert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate
SMILESCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-12-20-19(11-21(22)32-4)23(28-15-27-20)29-17-7-5-6-16(26)10-17/h5-7,10-12,15,18H,8-9,13-14H2,1-4H3,(H,27,28,29)
InChIKeyDFOQHUSCBNQWKL-UHFFFAOYSA-N
XLogP5.05
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate (CID 118710440) is tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate is COc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is DFOQHUSCBNQWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-12-20-19(11-21(22)32-4)23(28-15-27-20)29-17-7-5-6-16(26)10-17/h5-7,10-12,15,18H,8-9,13-14H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-chloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 118710440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).