4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C12H15ClN2O2S — CID 43513948

IUPAC4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESC=C(Cl)CSc1nc(C(C)C)nc(C)c1C(=O)O
InChIInChI=1S/C12H15ClN2O2S/c1-6(2)10-14-8(4)9(12(16)17)11(15-10)18-5-7(3)13/h6H,3,5H2,1-2,4H3,(H,16,17)
InChIKeyPQRLKMHSFPNONI-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.45
Rot. Bonds5

About 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513948) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID43513948
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESC=C(Cl)CSc1nc(C(C)C)nc(C)c1C(=O)O
InChIInChI=1S/C12H15ClN2O2S/c1-6(2)10-14-8(4)9(12(16)17)11(15-10)18-5-7(3)13/h6H,3,5H2,1-2,4H3,(H,16,17)
InChIKeyPQRLKMHSFPNONI-UHFFFAOYSA-N
XLogP3.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.45
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)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513948) is 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is C=C(Cl)CSc1nc(C(C)C)nc(C)c1C(=O)O.
What is the InChIKey of 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is PQRLKMHSFPNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-6(2)10-14-8(4)9(12(16)17)11(15-10)18-5-7(3)13/h6H,3,5H2,1-2,4H3,(H,16,17).
What are the key properties of 4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(2-chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 286.78 g/mol, XLogP of 3.45, 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)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).