2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid

C14H20N2O3S — CID 60728393

IUPAC2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCCOC(C)C)c1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-8(2)19-6-7-20-13-11(14(17)18)9(3)15-12(16-13)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIFGAXTYSRBXNEO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.88
Rot. Bonds7

About 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid

2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 60728393) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID60728393
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCCOC(C)C)c1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-8(2)19-6-7-20-13-11(14(17)18)9(3)15-12(16-13)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIFGAXTYSRBXNEO-UHFFFAOYSA-N
XLogP2.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid (CID 60728393) is 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SCCOC(C)C)c1C(=O)O.
What is the InChIKey of 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is IFGAXTYSRBXNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8(2)19-6-7-20-13-11(14(17)18)9(3)15-12(16-13)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid?
2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 60728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).