N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

C18H23ClN4S — CID 118190206

IUPACN-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(N(C)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C18H23ClN4S/c1-22(13-14-5-3-4-6-16(14)19)15-8-11-23(12-9-15)17-7-10-20-18(21-17)24-2/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeyMSQDCMZCQNGZCB-UHFFFAOYSA-N
MW362.93 g/mol
LogP3.95
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine

N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 118190206) has the molecular formula C18H23ClN4S and a molecular weight of 362.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
PubChem CID118190206
Molecular FormulaC18H23ClN4S
Molecular Weight362.93 g/mol
Exact Mass362.13
IUPAC NameN-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
SMILESCSc1nccc(N2CCC(N(C)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C18H23ClN4S/c1-22(13-14-5-3-4-6-16(14)19)15-8-11-23(12-9-15)17-7-10-20-18(21-17)24-2/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeyMSQDCMZCQNGZCB-UHFFFAOYSA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine (CID 118190206) is N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is CSc1nccc(N2CCC(N(C)Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is MSQDCMZCQNGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4S/c1-22(13-14-5-3-4-6-16(14)19)15-8-11-23(12-9-15)17-7-10-20-18(21-17)24-2/h3-7,10,15H,8-9,11-13H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine?
N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 362.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 118190206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).