2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

C14H20N2O2S — CID 16772393

IUPAC2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-8(2)6-7-19-13-11(14(17)18)9(3)15-12(16-13)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyOAYHBCUSYOFWEQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.50
Rot. Bonds6

About 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 16772393) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID16772393
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-8(2)6-7-19-13-11(14(17)18)9(3)15-12(16-13)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyOAYHBCUSYOFWEQ-UHFFFAOYSA-N
XLogP3.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (CID 16772393) is 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SCCC(C)C)c1C(=O)O.
What is the InChIKey of 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is OAYHBCUSYOFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-8(2)6-7-19-13-11(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-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16772393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).