6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one

C9H12ClIN2O2 — CID 114583951

IUPAC6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4H2,1-2H3
InChIKeyQYXNXEXYELMPSU-UHFFFAOYSA-N
MW342.56 g/mol
LogP1.66
Rot. Bonds3

About 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one

6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one (PubChem CID 114583951) has the molecular formula C9H12ClIN2O2 and a molecular weight of 342.56 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
PubChem CID114583951
Molecular FormulaC9H12ClIN2O2
Molecular Weight342.56 g/mol
Exact Mass341.96
IUPAC Name6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4H2,1-2H3
InChIKeyQYXNXEXYELMPSU-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one (CID 114583951) is 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one is CC(C)(O)CCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The InChIKey is QYXNXEXYELMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O2/c1-9(2,15)3-4-13-5-12-7(10)6(11)8(13)14/h5,15H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one has a molecular weight of 342.56 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).