5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H12Cl2N2O2 — CID 130495503

IUPAC5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)C(O)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-5(2)6(14)3-13-4-12-8(11)7(10)9(13)15/h4-6,14H,3H2,1-2H3
InChIKeyQHZZVASCJFDTID-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.57
Rot. Bonds3

About 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one

5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 130495503) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID130495503
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)C(O)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-5(2)6(14)3-13-4-12-8(11)7(10)9(13)15/h4-6,14H,3H2,1-2H3
InChIKeyQHZZVASCJFDTID-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dichloro-3-(2-hydroxypropyl)pyrimidin-4-one
CID 114582978
5,6-Dichloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one
CID 114583019
5,6-Dichloro-3-(3-hydroxybutyl)pyrimidin-4-one
CID 114583052
5,6-Dichloro-3-(4-hydroxybutyl)pyrimidin-4-one
CID 114583080
5,6-Dichloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 114583096
5,6-Dichloro-3-(3-hydroxy-2-methylpropyl)pyrimidin-4-one
CID 114583101
5,6-Dichloro-3-(2-methoxypropyl)pyrimidin-4-one
CID 114583256
6-Chloro-3-(2-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 130495500
6-Chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 130495501
5-Amino-6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
CID 130495502

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 130495503) is 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)C(O)Cn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is QHZZVASCJFDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-5(2)6(14)3-13-4-12-8(11)7(10)9(13)15/h4-6,14H,3H2,1-2H3.
What are the key properties of 5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
5,6-dichloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 251.11 g/mol, XLogP of 1.57, 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-(2-hydroxy-3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 130495503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).