6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one

C9H12ClIN2O — CID 107885732

IUPAC6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one
SMILESCCCC(C)n1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O/c1-3-4-6(2)13-5-12-8(10)7(11)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGHJGAJQPNYOGMG-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.86
Rot. Bonds3

About 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one

6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one (PubChem CID 107885732) has the molecular formula C9H12ClIN2O and a molecular weight of 326.57 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one
PubChem CID107885732
Molecular FormulaC9H12ClIN2O
Molecular Weight326.57 g/mol
Exact Mass325.97
IUPAC Name6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one
SMILESCCCC(C)n1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O/c1-3-4-6(2)13-5-12-8(10)7(11)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGHJGAJQPNYOGMG-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-methyl-3-propan-2-ylpyrimidin-4-one
CID 91452877
3-Butyl-5-iodo-6-methylpyrimidin-4-one
CID 66339767
3-(4-Chlorobutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341546
3-(5-Chloropentyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341989
5-Iodo-6-methyl-3-pentylpyrimidin-4-one
CID 66342001
3-(3-Chloropropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342428
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
5-Bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885730
6-Chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913296
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 113604425

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one (CID 107885732) is 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one is CCCC(C)n1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one?
The InChIKey is GHJGAJQPNYOGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O/c1-3-4-6(2)13-5-12-8(10)7(11)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one?
6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one has a molecular weight of 326.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one is sourced from PubChem (CID 107885732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).