methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate

C25H24N4O4 — CID 86615536

IUPACmethyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c12
InChIInChI=1S/C25H24N4O4/c1-16-13-18(10-11-21(16)32-14-19-7-4-5-12-26-19)29-24-23-20(27-15-28-24)8-6-9-22(23)33-17(2)25(30)31-3/h4-13,15,17H,14H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyRWVBQNQYSPMONT-QGZVFWFLSA-N
MW444.49 g/mol
LogP4.60
Rot. Bonds8

About methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate

methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate (PubChem CID 86615536) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
PubChem CID86615536
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namemethyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c12
InChIInChI=1S/C25H24N4O4/c1-16-13-18(10-11-21(16)32-14-19-7-4-5-12-26-19)29-24-23-20(27-15-28-24)8-6-9-22(23)33-17(2)25(30)31-3/h4-13,15,17H,14H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyRWVBQNQYSPMONT-QGZVFWFLSA-N
XLogP4.60
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate with MolForge

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Related Compounds

methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
CID 87855567
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2R)-1-(methylamino)propan-2-yl]oxyquinazolin-4-amine
CID 69055531
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 11713346
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
CID 11294859
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
CID 90976975
4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
CID 69491065

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The IUPAC name of methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate (CID 86615536) is methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate.
What is the SMILES notation for methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The canonical SMILES for methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate is COC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c12.
What is the InChIKey of methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The InChIKey is RWVBQNQYSPMONT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-13-18(10-11-21(16)32-14-19-7-4-5-12-26-19)29-24-23-20(27-15-28-24)8-6-9-22(23)33-17(2)25(30)31-3/h4-13,15,17H,14H2,1-3H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate has a molecular weight of 444.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate is sourced from PubChem (CID 86615536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).