2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate

C16H17Cl2N3O3 — CID 162053328

IUPAC2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
SMILESCc1cc2ncnc(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1C.O.O
InChIInChI=1S/C16H13Cl2N3O.2H2O/c1-8-3-11-14(4-9(8)2)19-7-20-16(11)21-10-5-12(17)15(22)13(18)6-10;;/h3-7,22H,1-2H3,(H,19,20,21);2*1H2
InChIKeyBDYAUOWZJIXNRN-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.35
Rot. Bonds2

About 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate

2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate (PubChem CID 162053328) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate.

Molecular Properties

Compound Name2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
PubChem CID162053328
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
SMILESCc1cc2ncnc(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1C.O.O
InChIInChI=1S/C16H13Cl2N3O.2H2O/c1-8-3-11-14(4-9(8)2)19-7-20-16(11)21-10-5-12(17)15(22)13(18)6-10;;/h3-7,22H,1-2H3,(H,19,20,21);2*1H2
InChIKeyBDYAUOWZJIXNRN-UHFFFAOYSA-N
XLogP3.35
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(6,7-dimethylquinazolin-4-yl)amino]phenol
CID 18685574
N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 160598444
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
CID 159537873
4-[(6,7-dimethylquinazolin-4-yl)amino]-2-iodophenol
CID 18685568
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[4-[(S)-amino(phenyl)methyl]phenyl]-6,7-dimethylquinazolin-4-amine
CID 159200740
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
CID 159185240
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate?
The IUPAC name of 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate (CID 162053328) is 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate.
What is the SMILES notation for 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate?
The canonical SMILES for 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate is Cc1cc2ncnc(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1C.O.O.
What is the InChIKey of 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate?
The InChIKey is BDYAUOWZJIXNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O.2H2O/c1-8-3-11-14(4-9(8)2)19-7-20-16(11)21-10-5-12(17)15(22)13(18)6-10;;/h3-7,22H,1-2H3,(H,19,20,21);2*1H2.
What are the key properties of 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate?
2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate has a molecular weight of 370.24 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate is sourced from PubChem (CID 162053328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).