4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid

C9H12N2O4S — CID 102974083

IUPAC4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCS(=O)(=O)Cc1ncncc1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-2-3-16(14,15)5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyOHJGVHHZBPAKRO-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.50
Rot. Bonds5

About 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid

4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974083) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974083
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCS(=O)(=O)Cc1ncncc1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-2-3-16(14,15)5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyOHJGVHHZBPAKRO-UHFFFAOYSA-N
XLogP0.50
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 3613356
2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219
2-Cyclopropyl-4-methylpyrimidine-5-carboxylic acid
CID 22308493
2-(Dimethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 826981
2-(Methylthio)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 6624680
2,4-Dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-Chloro-4-methylpyrimidine-5-carboxylic acid
CID 10487414
2-(Dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 10609785
2-Ethyl-4-methylpyrimidine-5-carboxylic acid
CID 52983504
[5-Carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium
CID 10755589

Frequently Asked Questions

What is the IUPAC name of 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid (CID 102974083) is 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid is CCCS(=O)(=O)Cc1ncncc1C(=O)O.
What is the InChIKey of 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OHJGVHHZBPAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-2-3-16(14,15)5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid?
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).