N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine

C20H26Cl2N4OS — CID 22322275

IUPACN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(C)cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H26Cl2N4OS/c1-14-12-19(25-20(24-14)28-2)23-8-3-9-26-10-6-15(7-11-26)27-16-4-5-17(21)18(22)13-16/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyCENUZHTZTUCONP-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.16
Rot. Bonds8

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 22322275) has the molecular formula C20H26Cl2N4OS and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID22322275
Molecular FormulaC20H26Cl2N4OS
Molecular Weight441.43 g/mol
Exact Mass440.12
IUPAC NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(C)cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H26Cl2N4OS/c1-14-12-19(25-20(24-14)28-2)23-8-3-9-26-10-6-15(7-11-26)27-16-4-5-17(21)18(22)13-16/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyCENUZHTZTUCONP-UHFFFAOYSA-N
XLogP5.16
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine (CID 22322275) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine is CSc1nc(C)cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is CENUZHTZTUCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4OS/c1-14-12-19(25-20(24-14)28-2)23-8-3-9-26-10-6-15(7-11-26)27-16-4-5-17(21)18(22)13-16/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,24,25).
What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 441.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22322275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).