4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid

C14H22N2O2S — CID 16770456

IUPAC4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-8(2)6-7-19-13-11(14(17)18)10(5)15-12(16-13)9(3)4/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyBSFMHMKITVXEKA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.74
Rot. Bonds6

About 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16770456) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID16770456
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-8(2)6-7-19-13-11(14(17)18)10(5)15-12(16-13)9(3)4/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyBSFMHMKITVXEKA-UHFFFAOYSA-N
XLogP3.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 16770456) is 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCC(C)C)c1C(=O)O.
What is the InChIKey of 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is BSFMHMKITVXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-8(2)6-7-19-13-11(14(17)18)10(5)15-12(16-13)9(3)4/h8-9H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).