[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol

C21H16ClN3O3 — CID 66587048

IUPAC[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol
SMILESOc1ccc(Cl)c(-c2ccc3nc(Nc4cccc(C(O)O)c4)ncc3c2)c1
InChIInChI=1S/C21H16ClN3O3/c22-18-6-5-16(26)10-17(18)12-4-7-19-14(8-12)11-23-21(25-19)24-15-3-1-2-13(9-15)20(27)28/h1-11,20,26-28H,(H,23,24,25)
InChIKeySKPUHGYNHQUIJJ-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.38
Rot. Bonds4

About [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol

[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol (PubChem CID 66587048) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol.

Molecular Properties

Compound Name[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol
PubChem CID66587048
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol
SMILESOc1ccc(Cl)c(-c2ccc3nc(Nc4cccc(C(O)O)c4)ncc3c2)c1
InChIInChI=1S/C21H16ClN3O3/c22-18-6-5-16(26)10-17(18)12-4-7-19-14(8-12)11-23-21(25-19)24-15-3-1-2-13(9-15)20(27)28/h1-11,20,26-28H,(H,23,24,25)
InChIKeySKPUHGYNHQUIJJ-UHFFFAOYSA-N
XLogP4.38
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol?
The IUPAC name of [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol (CID 66587048) is [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol.
What is the SMILES notation for [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol?
The canonical SMILES for [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol is Oc1ccc(Cl)c(-c2ccc3nc(Nc4cccc(C(O)O)c4)ncc3c2)c1.
What is the InChIKey of [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol?
The InChIKey is SKPUHGYNHQUIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-18-6-5-16(26)10-17(18)12-4-7-19-14(8-12)11-23-21(25-19)24-15-3-1-2-13(9-15)20(27)28/h1-11,20,26-28H,(H,23,24,25).
What are the key properties of [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol?
[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol has a molecular weight of 393.83 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol is sourced from PubChem (CID 66587048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).