1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol

C11H12BrN3O2 — CID 171860779

IUPAC1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol
SMILESNc1ncnc2ccc(C(O)C(O)CBr)cc12
InChIInChI=1S/C11H12BrN3O2/c12-4-9(16)10(17)6-1-2-8-7(3-6)11(13)15-5-14-8/h1-3,5,9-10,16-17H,4H2,(H2,13,14,15)
InChIKeyDCSYCVYMGQHNAR-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.00
Rot. Bonds3

About 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol

1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol (PubChem CID 171860779) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol
PubChem CID171860779
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol
SMILESNc1ncnc2ccc(C(O)C(O)CBr)cc12
InChIInChI=1S/C11H12BrN3O2/c12-4-9(16)10(17)6-1-2-8-7(3-6)11(13)15-5-14-8/h1-3,5,9-10,16-17H,4H2,(H2,13,14,15)
InChIKeyDCSYCVYMGQHNAR-UHFFFAOYSA-N
XLogP1.00
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171860751
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820084
1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
CID 171860132
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
CID 171892829
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol (CID 171860779) is 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol is Nc1ncnc2ccc(C(O)C(O)CBr)cc12.
What is the InChIKey of 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol?
The InChIKey is DCSYCVYMGQHNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-4-9(16)10(17)6-1-2-8-7(3-6)11(13)15-5-14-8/h1-3,5,9-10,16-17H,4H2,(H2,13,14,15).
What are the key properties of 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol?
1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol has a molecular weight of 298.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).