4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C13H16N2O2S — CID 43514442

IUPAC4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC/C=C/CSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h3-4,9H,5-7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyBRCCYVZMYAZITK-ONEGZZNKSA-N
MW264.35 g/mol
LogP3.03
Rot. Bonds5

About 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514442) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514442
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC/C=C/CSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h3-4,9H,5-7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyBRCCYVZMYAZITK-ONEGZZNKSA-N
XLogP3.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43395879
2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 60886719
2-cyclopentyl-4-methyl-6-propylsulfanylpyrimidine-5-carboxylic acid
CID 16773485
2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 43514427
4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514446
2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid
CID 60728393
4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 64667300
2-cyclopropyl-4-methyl-6-[2-oxo-2-(propylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
CID 43395888
2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
CID 64748455
4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514416
4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43560056
4-amino-2-cyclobutyl-6-methylpyrimidine-5-carboxylic acid
CID 116647337

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 43514442) is 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is C/C=C/CSc1nc(C2CC2)nc(C)c1C(=O)O.
What is the InChIKey of 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is BRCCYVZMYAZITK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h3-4,9H,5-7H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).