6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H13ClN2O2 — CID 130495501

IUPAC6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)C(O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-6(2)7(13)4-12-5-11-8(10)3-9(12)14/h3,5-7,13H,4H2,1-2H3
InChIKeyIMPYTMHGFPKUDU-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.91
Rot. Bonds3

About 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one

6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 130495501) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID130495501
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)C(O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-6(2)7(13)4-12-5-11-8(10)3-9(12)14/h3,5-7,13H,4H2,1-2H3
InChIKeyIMPYTMHGFPKUDU-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 130495501) is 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)C(O)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is IMPYTMHGFPKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(2)7(13)4-12-5-11-8(10)3-9(12)14/h3,5-7,13H,4H2,1-2H3.
What are the key properties of 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one?
6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-hydroxy-3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 130495501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).