4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C16H17ClN2O2S — CID 16777869

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H17ClN2O2S/c1-9(2)14-18-10(3)13(16(20)21)15(19-14)22-8-11-4-6-12(17)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyZKEIBPHQLSMELA-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.55
Rot. Bonds5

About 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16777869) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID16777869
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H17ClN2O2S/c1-9(2)14-18-10(3)13(16(20)21)15(19-14)22-8-11-4-6-12(17)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyZKEIBPHQLSMELA-UHFFFAOYSA-N
XLogP4.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 16777869) is 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is ZKEIBPHQLSMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-9(2)14-18-10(3)13(16(20)21)15(19-14)22-8-11-4-6-12(17)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 336.84 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16777869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).