5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide

C16H16Br2Cl2N4O2 — CID 23651959

IUPAC5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide
SMILESBr.Br.O=c1c2c(Cl)cc(Cl)c(O)c2ncn1CCNCc1ccncc1
InChIInChI=1S/C16H14Cl2N4O2.2BrH/c17-11-7-12(18)15(23)14-13(11)16(24)22(9-21-14)6-5-20-8-10-1-3-19-4-2-10;;/h1-4,7,9,20,23H,5-6,8H2;2*1H
InChIKeySSJFHSMOSPVWKY-UHFFFAOYSA-N
MW527.04 g/mol
LogP3.75
Rot. Bonds5

About 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide

5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide (PubChem CID 23651959) has the molecular formula C16H16Br2Cl2N4O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide
PubChem CID23651959
Molecular FormulaC16H16Br2Cl2N4O2
Molecular Weight527.04 g/mol
Exact Mass523.90
IUPAC Name5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide
SMILESBr.Br.O=c1c2c(Cl)cc(Cl)c(O)c2ncn1CCNCc1ccncc1
InChIInChI=1S/C16H14Cl2N4O2.2BrH/c17-11-7-12(18)15(23)14-13(11)16(24)22(9-21-14)6-5-20-8-10-1-3-19-4-2-10;;/h1-4,7,9,20,23H,5-6,8H2;2*1H
InChIKeySSJFHSMOSPVWKY-UHFFFAOYSA-N
XLogP3.75
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide?
The IUPAC name of 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide (CID 23651959) is 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide.
What is the SMILES notation for 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide?
The canonical SMILES for 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide is Br.Br.O=c1c2c(Cl)cc(Cl)c(O)c2ncn1CCNCc1ccncc1.
What is the InChIKey of 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide?
The InChIKey is SSJFHSMOSPVWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2.2BrH/c17-11-7-12(18)15(23)14-13(11)16(24)22(9-21-14)6-5-20-8-10-1-3-19-4-2-10;;/h1-4,7,9,20,23H,5-6,8H2;2*1H.
What are the key properties of 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide?
5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide has a molecular weight of 527.04 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-8-hydroxy-3-[2-(pyridin-4-ylmethylamino)ethyl]quinazolin-4-one;dihydrobromide is sourced from PubChem (CID 23651959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).