N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine

C19H24Cl2N4O2S — CID 22322237

IUPACN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cnc(SC)nc1NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N4O2S/c1-26-17-12-23-19(28-2)24-18(17)22-7-10-25-8-5-13(6-9-25)27-14-3-4-15(20)16(21)11-14/h3-4,11-13H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyDJOYNOJKWBOLTJ-UHFFFAOYSA-N
MW443.40 g/mol
LogP4.47
Rot. Bonds8

About N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine

N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine (PubChem CID 22322237) has the molecular formula C19H24Cl2N4O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine
PubChem CID22322237
Molecular FormulaC19H24Cl2N4O2S
Molecular Weight443.40 g/mol
Exact Mass442.10
IUPAC NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cnc(SC)nc1NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N4O2S/c1-26-17-12-23-19(28-2)24-18(17)22-7-10-25-8-5-13(6-9-25)27-14-3-4-15(20)16(21)11-14/h3-4,11-13H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyDJOYNOJKWBOLTJ-UHFFFAOYSA-N
XLogP4.47
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine (CID 22322237) is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine is COc1cnc(SC)nc1NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is DJOYNOJKWBOLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2S/c1-26-17-12-23-19(28-2)24-18(17)22-7-10-25-8-5-13(6-9-25)27-14-3-4-15(20)16(21)11-14/h3-4,11-13H,5-10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine?
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 443.40 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-5-methoxy-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22322237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).