5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one

C12H6Cl2N4O4 — CID 59726092

IUPAC5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one
SMILESO=c1cc(O)nc(-n2cnc3c(O)c(Cl)cc(Cl)c3c2=O)[nH]1
InChIInChI=1S/C12H6Cl2N4O4/c13-4-1-5(14)10(21)9-8(4)11(22)18(3-15-9)12-16-6(19)2-7(20)17-12/h1-3,21H,(H2,16,17,19,20)
InChIKeyUHENKRQKUFNFEK-UHFFFAOYSA-N
MW341.11 g/mol
LogP1.19
Rot. Bonds1

About 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one

5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one (PubChem CID 59726092) has the molecular formula C12H6Cl2N4O4 and a molecular weight of 341.11 g/mol. Its IUPAC name is 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one
PubChem CID59726092
Molecular FormulaC12H6Cl2N4O4
Molecular Weight341.11 g/mol
Exact Mass339.98
IUPAC Name5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one
SMILESO=c1cc(O)nc(-n2cnc3c(O)c(Cl)cc(Cl)c3c2=O)[nH]1
InChIInChI=1S/C12H6Cl2N4O4/c13-4-1-5(14)10(21)9-8(4)11(22)18(3-15-9)12-16-6(19)2-7(20)17-12/h1-3,21H,(H2,16,17,19,20)
InChIKeyUHENKRQKUFNFEK-UHFFFAOYSA-N
XLogP1.19
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one?
The IUPAC name of 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one (CID 59726092) is 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one.
What is the SMILES notation for 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one?
The canonical SMILES for 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one is O=c1cc(O)nc(-n2cnc3c(O)c(Cl)cc(Cl)c3c2=O)[nH]1.
What is the InChIKey of 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one?
The InChIKey is UHENKRQKUFNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O4/c13-4-1-5(14)10(21)9-8(4)11(22)18(3-15-9)12-16-6(19)2-7(20)17-12/h1-3,21H,(H2,16,17,19,20).
What are the key properties of 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one?
5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one has a molecular weight of 341.11 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-8-hydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)quinazolin-4-one is sourced from PubChem (CID 59726092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).