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

C7H8BrClN2O3S — CID 136971741

IUPAC5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
SMILESCC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrClN2O3S/c1-4(2-9)15(13,14)7-5(8)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyOBOKTBKBLCESPS-UHFFFAOYSA-N
MW315.58 g/mol
LogP0.93
Rot. Bonds3

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

5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one (PubChem CID 136971741) has the molecular formula C7H8BrClN2O3S and a molecular weight of 315.58 g/mol. Its IUPAC name is 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
PubChem CID136971741
Molecular FormulaC7H8BrClN2O3S
Molecular Weight315.58 g/mol
Exact Mass313.91
IUPAC Name5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
SMILESCC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrClN2O3S/c1-4(2-9)15(13,14)7-5(8)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyOBOKTBKBLCESPS-UHFFFAOYSA-N
XLogP0.93
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 50.93
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-chloro-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
CID 136971739
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
CID 136972073
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 136972120
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
CID 114676255
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136978383
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one (CID 136971741) is 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one is CC(CCl)S(=O)(=O)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
The InChIKey is OBOKTBKBLCESPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O3S/c1-4(2-9)15(13,14)7-5(8)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one?
5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one has a molecular weight of 315.58 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).