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

C16H16ClFN2O2S — CID 16777641

IUPAC4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C16H16ClFN2O2S/c1-8(2)14-19-9(3)13(16(21)22)15(20-14)23-7-10-4-5-11(18)6-12(10)17/h4-6,8H,7H2,1-3H3,(H,21,22)
InChIKeyNRNNLEPOYJDPOV-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.69
Rot. Bonds5

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

4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16777641) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID16777641
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C16H16ClFN2O2S/c1-8(2)14-19-9(3)13(16(21)22)15(20-14)23-7-10-4-5-11(18)6-12(10)17/h4-6,8H,7H2,1-3H3,(H,21,22)
InChIKeyNRNNLEPOYJDPOV-UHFFFAOYSA-N
XLogP4.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 114847699
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 102615119
4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 80698593
4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169288
N-[(2,4-difluorophenyl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847786
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 63190868
2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid
CID 165499169
methyl 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942137
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 16777641) is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCc2ccc(F)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is NRNNLEPOYJDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-8(2)14-19-9(3)13(16(21)22)15(20-14)23-7-10-4-5-11(18)6-12(10)17/h4-6,8H,7H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 354.83 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16777641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).