methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate

C20H20N4O3 — CID 135921394

IUPACmethyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)12-6-7-17(25)15(10-12)19-23-16-5-3-2-4-14(16)18(24-19)22-13-8-9-21-11-13/h2-7,10,13,21,25H,8-9,11H2,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyVBUZMPZOPAFNPD-ZDUSSCGKSA-N
MW364.41 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate

methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate (PubChem CID 135921394) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate
PubChem CID135921394
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)12-6-7-17(25)15(10-12)19-23-16-5-3-2-4-14(16)18(24-19)22-13-8-9-21-11-13/h2-7,10,13,21,25H,8-9,11H2,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyVBUZMPZOPAFNPD-ZDUSSCGKSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate (CID 135921394) is methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate is COC(=O)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate?
The InChIKey is VBUZMPZOPAFNPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-20(26)12-6-7-17(25)15(10-12)19-23-16-5-3-2-4-14(16)18(24-19)22-13-8-9-21-11-13/h2-7,10,13,21,25H,8-9,11H2,1H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate?
methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate has a molecular weight of 364.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate is sourced from PubChem (CID 135921394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).