2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride

C20H17ClN4OS — CID 67669427

IUPAC2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride
SMILESCc1ccc(Nc2ncnc3cc(Sc4ccncc4)ccc23)cc1O.Cl
InChIInChI=1S/C20H16N4OS.ClH/c1-13-2-3-14(10-19(13)25)24-20-17-5-4-16(11-18(17)22-12-23-20)26-15-6-8-21-9-7-15;/h2-12,25H,1H3,(H,22,23,24);1H
InChIKeyCTWUBHYVOQXKLS-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.36
Rot. Bonds4

About 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride

2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride (PubChem CID 67669427) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride
PubChem CID67669427
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride
SMILESCc1ccc(Nc2ncnc3cc(Sc4ccncc4)ccc23)cc1O.Cl
InChIInChI=1S/C20H16N4OS.ClH/c1-13-2-3-14(10-19(13)25)24-20-17-5-4-16(11-18(17)22-12-23-20)26-15-6-8-21-9-7-15;/h2-12,25H,1H3,(H,22,23,24);1H
InChIKeyCTWUBHYVOQXKLS-UHFFFAOYSA-N
XLogP5.36
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride?
The IUPAC name of 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride (CID 67669427) is 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride?
The canonical SMILES for 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride is Cc1ccc(Nc2ncnc3cc(Sc4ccncc4)ccc23)cc1O.Cl.
What is the InChIKey of 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride?
The InChIKey is CTWUBHYVOQXKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS.ClH/c1-13-2-3-14(10-19(13)25)24-20-17-5-4-16(11-18(17)22-12-23-20)26-15-6-8-21-9-7-15;/h2-12,25H,1H3,(H,22,23,24);1H.
What are the key properties of 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride?
2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(7-pyridin-4-ylsulfanylquinazolin-4-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 67669427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).