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

C19H20N4O — CID 135921361

IUPAC4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIInChI=1S/C19H20N4O/c1-12-6-7-17(24)15(10-12)19-22-16-5-3-2-4-14(16)18(23-19)21-13-8-9-20-11-13/h2-7,10,13,20,24H,8-9,11H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyBOWCJYLFFPRVBT-ZDUSSCGKSA-N
MW320.40 g/mol
LogP3.08
Rot. Bonds3

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

4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921361) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921361
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
InChIInChI=1S/C19H20N4O/c1-12-6-7-17(24)15(10-12)19-22-16-5-3-2-4-14(16)18(23-19)21-13-8-9-20-11-13/h2-7,10,13,20,24H,8-9,11H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyBOWCJYLFFPRVBT-ZDUSSCGKSA-N
XLogP3.08
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921361) is 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.
What is the InChIKey of 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is BOWCJYLFFPRVBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O/c1-12-6-7-17(24)15(10-12)19-22-16-5-3-2-4-14(16)18(23-19)21-13-8-9-20-11-13/h2-7,10,13,20,24H,8-9,11H2,1H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 320.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).