7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium

C18H17BrN3O2Y- — CID 59369377

IUPAC7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium
SMILES[CH2-]c1ccccc1Nc1ncnc2cc(OCCCBr)c(O)cc12.[Y]
InChIInChI=1S/C18H17BrN3O2.Y/c1-12-5-2-3-6-14(12)22-18-13-9-16(23)17(24-8-4-7-19)10-15(13)20-11-21-18;/h2-3,5-6,9-11,23H,1,4,7-8H2,(H,20,21,22);/q-1;
InChIKeyNUUKIBLXYFDUKL-UHFFFAOYSA-N
MW476.16 g/mol
LogP4.42
Rot. Bonds6

About 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium

7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium (PubChem CID 59369377) has the molecular formula C18H17BrN3O2Y- and a molecular weight of 476.16 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium.

Molecular Properties

Compound Name7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium
PubChem CID59369377
Molecular FormulaC18H17BrN3O2Y-
Molecular Weight476.16 g/mol
Exact Mass474.96
IUPAC Name7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium
SMILES[CH2-]c1ccccc1Nc1ncnc2cc(OCCCBr)c(O)cc12.[Y]
InChIInChI=1S/C18H17BrN3O2.Y/c1-12-5-2-3-6-14(12)22-18-13-9-16(23)17(24-8-4-7-19)10-15(13)20-11-21-18;/h2-3,5-6,9-11,23H,1,4,7-8H2,(H,20,21,22);/q-1;
InChIKeyNUUKIBLXYFDUKL-UHFFFAOYSA-N
XLogP4.42
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.16
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2-methanidylanilino)quinazolin-6-ol;yttrium
CID 59465164
4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium
CID 59176019
2-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]phenol
CID 23569361
2-chloro-3-[[6-methoxy-7-(3-methoxypropoxy)quinazolin-4-yl]amino]phenol
CID 118112159
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
4-(3-ethynylanilino)-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-6-ol
CID 123639969
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-(2,3-dihydro-1H-inden-4-ylamino)-7-methoxyquinazolin-6-ol
CID 143731355
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
CID 153457527
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium?
The IUPAC name of 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium (CID 59369377) is 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium.
What is the SMILES notation for 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium?
The canonical SMILES for 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium is [CH2-]c1ccccc1Nc1ncnc2cc(OCCCBr)c(O)cc12.[Y].
What is the InChIKey of 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium?
The InChIKey is NUUKIBLXYFDUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN3O2.Y/c1-12-5-2-3-6-14(12)22-18-13-9-16(23)17(24-8-4-7-19)10-15(13)20-11-21-18;/h2-3,5-6,9-11,23H,1,4,7-8H2,(H,20,21,22);/q-1;.
What are the key properties of 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium?
7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium has a molecular weight of 476.16 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-4-(2-methanidylanilino)quinazolin-6-ol;yttrium is sourced from PubChem (CID 59369377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).