1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate

C20H21N3O3 — CID 159185240

IUPAC1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
SMILESCc1cc2ncnc(Nc3c(O)ccc4ccccc34)c2cc1C.O.O
InChIInChI=1S/C20H17N3O.2H2O/c1-12-9-16-17(10-13(12)2)21-11-22-20(16)23-19-15-6-4-3-5-14(15)7-8-18(19)24;;/h3-11,24H,1-2H3,(H,21,22,23);2*1H2
InChIKeyUYSBEPMWWVKUQD-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.20
Rot. Bonds2

About 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate

1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate (PubChem CID 159185240) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate.

Molecular Properties

Compound Name1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
PubChem CID159185240
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
SMILESCc1cc2ncnc(Nc3c(O)ccc4ccccc34)c2cc1C.O.O
InChIInChI=1S/C20H17N3O.2H2O/c1-12-9-16-17(10-13(12)2)21-11-22-20(16)23-19-15-6-4-3-5-14(15)7-8-18(19)24;;/h3-11,24H,1-2H3,(H,21,22,23);2*1H2
InChIKeyUYSBEPMWWVKUQD-UHFFFAOYSA-N
XLogP3.20
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-2-ol;3-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-2-ol;1-[(6,7-dimethoxyquinazolin-4-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 158618302
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
4-[(6,7-dimethylquinazolin-4-yl)amino]-2-iodophenol
CID 18685568
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
4-[(6,7-dimethylquinazolin-4-yl)amino]phenol
CID 18685574
2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
CID 162053328
6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
CID 159074222
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
[5-bromo-2-[(6,7-dimethylquinazolin-4-yl)amino]phenyl]methanol
CID 18685581
3-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]naphthalen-2-ol
CID 23569367
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
4-methyl-2-(quinazolin-4-ylamino)phenol
CID 725411

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate?
The IUPAC name of 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate (CID 159185240) is 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate.
What is the SMILES notation for 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate?
The canonical SMILES for 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate is Cc1cc2ncnc(Nc3c(O)ccc4ccccc34)c2cc1C.O.O.
What is the InChIKey of 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate?
The InChIKey is UYSBEPMWWVKUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.2H2O/c1-12-9-16-17(10-13(12)2)21-11-22-20(16)23-19-15-6-4-3-5-14(15)7-8-18(19)24;;/h3-11,24H,1-2H3,(H,21,22,23);2*1H2.
What are the key properties of 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate?
1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate has a molecular weight of 351.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate is sourced from PubChem (CID 159185240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).