methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate

C20H20N4O3 — CID 135921333

IUPACmethyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25/h2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24)/t12-,16-/m0/s1
InChIKeyRKVQETBRWSXNLR-LRDDRELGSA-N
MW364.41 g/mol
LogP2.32
Rot. Bonds4

About methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate (PubChem CID 135921333) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate
PubChem CID135921333
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25/h2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24)/t12-,16-/m0/s1
InChIKeyRKVQETBRWSXNLR-LRDDRELGSA-N
XLogP2.32
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate (CID 135921333) is methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1.
What is the InChIKey of methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate?
The InChIKey is RKVQETBRWSXNLR-LRDDRELGSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25/h2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24)/t12-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135921333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).