4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C13H18N2O2S — CID 16771985

IUPAC4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNCMBLMAGABFLKK-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.25
Rot. Bonds6

About 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16771985) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID16771985
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNCMBLMAGABFLKK-UHFFFAOYSA-N
XLogP3.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 16227714
2-Tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 17492645
2-Cyclopropyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43419884
4-(Difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513919
4-Methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43513963
2,4-Dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
CID 43514163
4-(Difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514175
2,4-Dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514266
4-(Difluoromethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514318
2-Ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
2-Cyclopropyl-4-(difluoromethylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
CID 43514420
4-Methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43625009

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 16771985) is 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is CCCCSc1nc(C2CC2)nc(C)c1C(=O)O.
What is the InChIKey of 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is NCMBLMAGABFLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16771985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).