N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

C18H22ClFN4S — CID 118190214

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(N(C)Cc3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C18H22ClFN4S/c1-23(12-14-15(19)4-3-5-16(14)20)13-7-10-24(11-8-13)17-6-9-21-18(22-17)25-2/h3-6,9,13H,7-8,10-12H2,1-2H3
InChIKeyUAHGJSJQWKECES-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.09
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 118190214) has the molecular formula C18H22ClFN4S and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
PubChem CID118190214
Molecular FormulaC18H22ClFN4S
Molecular Weight380.92 g/mol
Exact Mass380.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(N(C)Cc3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C18H22ClFN4S/c1-23(12-14-15(19)4-3-5-16(14)20)13-7-10-24(11-8-13)17-6-9-21-18(22-17)25-2/h3-6,9,13H,7-8,10-12H2,1-2H3
InChIKeyUAHGJSJQWKECES-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (CID 118190214) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is CSc1nccc(N2CCC(N(C)Cc3c(F)cccc3Cl)CC2)n1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is UAHGJSJQWKECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4S/c1-23(12-14-15(19)4-3-5-16(14)20)13-7-10-24(11-8-13)17-6-9-21-18(22-17)25-2/h3-6,9,13H,7-8,10-12H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 380.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 118190214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).