4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C13H14N2O2S — CID 43514446

IUPAC4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC#CCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h1,9H,4-7H2,2H3,(H,16,17)
InChIKeyFBMSGGPCXFJIAF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.48
Rot. Bonds5

About 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514446) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514446
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC#CCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h1,9H,4-7H2,2H3,(H,16,17)
InChIKeyFBMSGGPCXFJIAF-UHFFFAOYSA-N
XLogP2.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 43514446) is 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is C#CCCSc1nc(C2CC2)nc(C)c1C(=O)O.
What is the InChIKey of 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is FBMSGGPCXFJIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-4-7-18-12-10(13(16)17)8(2)14-11(15-12)9-5-6-9/h1,9H,4-7H2,2H3,(H,16,17).
What are the key properties of 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).