N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane

C15H25ClF2N4OS — CID 178017352

IUPACN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.FC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1
InChIInChI=1S/C13H19ClF2N4OS.C2H6/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16;1-2/h8-10,12H,1-7H2,(H,17,18,19);1-2H3
InChIKeyDUUNYJCAXGHQLC-UHFFFAOYSA-N
MW382.91 g/mol
LogP4.26
Rot. Bonds8

About N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane

N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (PubChem CID 178017352) has the molecular formula C15H25ClF2N4OS and a molecular weight of 382.91 g/mol. Its IUPAC name is N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
PubChem CID178017352
Molecular FormulaC15H25ClF2N4OS
Molecular Weight382.91 g/mol
Exact Mass382.14
IUPAC NameN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.FC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1
InChIInChI=1S/C13H19ClF2N4OS.C2H6/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16;1-2/h8-10,12H,1-7H2,(H,17,18,19);1-2H3
InChIKeyDUUNYJCAXGHQLC-UHFFFAOYSA-N
XLogP4.26
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The IUPAC name of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (CID 178017352) is N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.
What is the SMILES notation for N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The canonical SMILES for N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is CC.FC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1.
What is the InChIKey of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The InChIKey is DUUNYJCAXGHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N4OS.C2H6/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16;1-2/h8-10,12H,1-7H2,(H,17,18,19);1-2H3.
What are the key properties of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane has a molecular weight of 382.91 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is sourced from PubChem (CID 178017352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).