4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C12H13ClN2O2S — CID 43395892

IUPAC4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC=C(Cl)CSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C12H13ClN2O2S/c1-6(13)5-18-11-9(12(16)17)7(2)14-10(15-11)8-3-4-8/h8H,1,3-5H2,2H3,(H,16,17)
InChIKeyDILUWGXFRKKJMO-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.21
Rot. Bonds5

About 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43395892) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43395892
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESC=C(Cl)CSc1nc(C2CC2)nc(C)c1C(=O)O
InChIInChI=1S/C12H13ClN2O2S/c1-6(13)5-18-11-9(12(16)17)7(2)14-10(15-11)8-3-4-8/h8H,1,3-5H2,2H3,(H,16,17)
InChIKeyDILUWGXFRKKJMO-UHFFFAOYSA-N
XLogP3.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 43395892) is 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is C=C(Cl)CSc1nc(C2CC2)nc(C)c1C(=O)O.
What is the InChIKey of 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is DILUWGXFRKKJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-6(13)5-18-11-9(12(16)17)7(2)14-10(15-11)8-3-4-8/h8H,1,3-5H2,2H3,(H,16,17).
What are the key properties of 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 284.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43395892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).