5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H12Cl2N2O2 — CID 114583096

IUPAC5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-9(2,15)3-4-13-5-12-7(11)6(10)8(13)14/h5,15H,3-4H2,1-2H3
InChIKeyWFBYOOBSJNTXHD-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.71
Rot. Bonds3

About 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 114583096) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID114583096
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-9(2,15)3-4-13-5-12-7(11)6(10)8(13)14/h5,15H,3-4H2,1-2H3
InChIKeyWFBYOOBSJNTXHD-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 114583096) is 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)(O)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is WFBYOOBSJNTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-9(2,15)3-4-13-5-12-7(11)6(10)8(13)14/h5,15H,3-4H2,1-2H3.
What are the key properties of 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 251.11 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).