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

C25H29ClN4O5 — CID 142675028

IUPACtert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-11-19-20(12-21(22)32-4)27-15-28-23(19)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)
InChIKeyIYHMBIPPKZZCGY-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.05
Rot. Bonds6

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

tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 142675028) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID142675028
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Nametert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-11-19-20(12-21(22)32-4)27-15-28-23(19)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)
InChIKeyIYHMBIPPKZZCGY-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

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

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Related Compounds

7-[[4-[diazo(ethylamino)methyl]morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 163576178
3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 87871106
4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
CID 142852291
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 58617026
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
7-[[(3R,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine;fluoromethane
CID 142852302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate (CID 142675028) is tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is IYHMBIPPKZZCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-25(2,3)35-24(31)30-8-9-33-18(13-30)14-34-22-11-19-20(12-21(22)32-4)27-15-28-23(19)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)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-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)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 142675028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).