2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid

C15H22N2O2S — CID 43514427

IUPAC2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-6-9-20-14-12(15(18)19)10(2)16-13(17-14)11-7-8-11/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyGAMHBDWAPDERFZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.03
Rot. Bonds8

About 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid

2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514427) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514427
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCCCSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-6-9-20-14-12(15(18)19)10(2)16-13(17-14)11-7-8-11/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyGAMHBDWAPDERFZ-UHFFFAOYSA-N
XLogP4.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid (CID 43514427) is 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid is CCCCCCSc1nc(C2CC2)nc(C)c1C(=O)O.
What is the InChIKey of 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is GAMHBDWAPDERFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-4-5-6-9-20-14-12(15(18)19)10(2)16-13(17-14)11-7-8-11/h11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid?
2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).