1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C23H21F6N3O2S — CID 162622665

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CSc1ncc(-c2ccccc2C)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O2S.C10H9F6N/c1-8-5-3-4-6-9(8)10-7-14-13(18-2)15-11(10)12(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-7H,1-2H3,(H,16,17);2-4,17H,5H2,1H3
InChIKeyGCCILMINXNZLBV-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.32
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 162622665) has the molecular formula C23H21F6N3O2S and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID162622665
Molecular FormulaC23H21F6N3O2S
Molecular Weight517.50 g/mol
Exact Mass517.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CSc1ncc(-c2ccccc2C)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O2S.C10H9F6N/c1-8-5-3-4-6-9(8)10-7-14-13(18-2)15-11(10)12(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-7H,1-2H3,(H,16,17);2-4,17H,5H2,1H3
InChIKeyGCCILMINXNZLBV-UHFFFAOYSA-N
XLogP6.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 162622665) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CSc1ncc(-c2ccccc2C)c(C(=O)O)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is GCCILMINXNZLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.C10H9F6N/c1-8-5-3-4-6-9(8)10-7-14-13(18-2)15-11(10)12(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-7H,1-2H3,(H,16,17);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 517.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162622665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).