4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid

C13H17F3N2O2S — CID 115513042

IUPAC4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-7(2)10-17-8(3)9(12(19)20)11(18-10)21-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyZJGIMDZGBQSAHZ-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.04
Rot. Bonds6

About 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid

4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 115513042) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID115513042
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-7(2)10-17-8(3)9(12(19)20)11(18-10)21-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyZJGIMDZGBQSAHZ-UHFFFAOYSA-N
XLogP4.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid (CID 115513042) is 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZJGIMDZGBQSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-7(2)10-17-8(3)9(12(19)20)11(18-10)21-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid?
4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115513042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).