5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one

C7H8Cl2N2O3S — CID 136971739

IUPAC5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
SMILESCC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8Cl2N2O3S/c1-4(2-8)15(13,14)7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyGGLFHDOHHKWPPX-UHFFFAOYSA-N
MW271.12 g/mol
LogP0.82
Rot. Bonds3

About 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one

5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one (PubChem CID 136971739) has the molecular formula C7H8Cl2N2O3S and a molecular weight of 271.12 g/mol. Its IUPAC name is 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
PubChem CID136971739
Molecular FormulaC7H8Cl2N2O3S
Molecular Weight271.12 g/mol
Exact Mass269.96
IUPAC Name5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
SMILESCC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8Cl2N2O3S/c1-4(2-8)15(13,14)7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyGGLFHDOHHKWPPX-UHFFFAOYSA-N
XLogP0.82
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
CID 136971741
5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one
CID 135440522
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one
CID 114676197
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136977064
5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136976712
5-chloro-4-(3-chloropentan-2-ylamino)-1H-pyrimidin-6-one
CID 137263738

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one (CID 136971739) is 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one is CC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The InChIKey is GGLFHDOHHKWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O3S/c1-4(2-8)15(13,14)7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one has a molecular weight of 271.12 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).