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

C18H18N4O — CID 135566381

IUPAC2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
InChIKeyXVURFLCQTYKQLW-LBPRGKRZSA-N
MW306.37 g/mol
LogP2.78
Rot. Bonds3

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

2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135566381) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135566381
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
InChIKeyXVURFLCQTYKQLW-LBPRGKRZSA-N
XLogP2.78
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135566381) is 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.
What is the InChIKey of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is XVURFLCQTYKQLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 306.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135566381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).