6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C11H17ClN2O4S — CID 113404537

IUPAC6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cl)[nH]c(=O)n(CCCS(C)(=O)=O)c1=O
InChIInChI=1S/C11H17ClN2O4S/c1-7(2)8-9(12)13-11(16)14(10(8)15)5-4-6-19(3,17)18/h7H,4-6H2,1-3H3,(H,13,16)
InChIKeyHQNUMKMSWNHOCS-UHFFFAOYSA-N
MW308.79 g/mol
LogP0.75
Rot. Bonds5

About 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 113404537) has the molecular formula C11H17ClN2O4S and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID113404537
Molecular FormulaC11H17ClN2O4S
Molecular Weight308.79 g/mol
Exact Mass308.06
IUPAC Name6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cl)[nH]c(=O)n(CCCS(C)(=O)=O)c1=O
InChIInChI=1S/C11H17ClN2O4S/c1-7(2)8-9(12)13-11(16)14(10(8)15)5-4-6-19(3,17)18/h7H,4-6H2,1-3H3,(H,13,16)
InChIKeyHQNUMKMSWNHOCS-UHFFFAOYSA-N
XLogP0.75
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-5-propan-2-yl-3-(2,3,3-trimethylbutyl)-1H-pyrimidine-2,4-dione
CID 113404299
6-chloro-5-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-pyrimidine-2,4-dione
CID 114169287
6-chloro-5-propan-2-yl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrimidine-2,4-dione
CID 113404713
5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione
CID 107104210
6,7-dichloro-3-(2-methylsulfonylethyl)-1H-quinazoline-2,4-dione
CID 167878821
6-chloro-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yl-1H-pyrimidine-2,4-dione
CID 106302336
6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 10646611
6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
CID 113404730
6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione
CID 155808913
6-chloro-3-(1-methoxy-2-methylpropan-2-yl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
CID 113470903
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 63810428
4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one
CID 71996980

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 113404537) is 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1c(Cl)[nH]c(=O)n(CCCS(C)(=O)=O)c1=O.
What is the InChIKey of 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is HQNUMKMSWNHOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S/c1-7(2)8-9(12)13-11(16)14(10(8)15)5-4-6-19(3,17)18/h7H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 308.79 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).