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

C19H24Cl2N4OS — CID 22322200

IUPACN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(C)cc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H24Cl2N4OS/c1-13-11-18(24-19(23-13)27-2)22-7-10-25-8-5-14(6-9-25)26-15-3-4-16(20)17(21)12-15/h3-4,11-12,14H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyBNSSXUYAHFYQHZ-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.77
Rot. Bonds7

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

N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 22322200) has the molecular formula C19H24Cl2N4OS and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID22322200
Molecular FormulaC19H24Cl2N4OS
Molecular Weight427.40 g/mol
Exact Mass426.10
IUPAC NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(C)cc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H24Cl2N4OS/c1-13-11-18(24-19(23-13)27-2)22-7-10-25-8-5-14(6-9-25)26-15-3-4-16(20)17(21)12-15/h3-4,11-12,14H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyBNSSXUYAHFYQHZ-UHFFFAOYSA-N
XLogP4.77
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine (CID 22322200) is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine is CSc1nc(C)cc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is BNSSXUYAHFYQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4OS/c1-13-11-18(24-19(23-13)27-2)22-7-10-25-8-5-14(6-9-25)26-15-3-4-16(20)17(21)12-15/h3-4,11-12,14H,5-10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine?
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 427.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22322200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).