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

C13H19ClF2N4OS — CID 178017353

IUPACN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESFC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1
InChIInChI=1S/C13H19ClF2N4OS/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16/h8-10,12H,1-7H2,(H,17,18,19)
InChIKeyTVYBDGQMQPSYSN-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.23
Rot. Bonds8

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

N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (PubChem CID 178017353) has the molecular formula C13H19ClF2N4OS and a molecular weight of 352.84 g/mol. Its IUPAC name is N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
PubChem CID178017353
Molecular FormulaC13H19ClF2N4OS
Molecular Weight352.84 g/mol
Exact Mass352.09
IUPAC NameN-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESFC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1
InChIInChI=1S/C13H19ClF2N4OS/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16/h8-10,12H,1-7H2,(H,17,18,19)
InChIKeyTVYBDGQMQPSYSN-UHFFFAOYSA-N
XLogP3.23
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.23
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?
The IUPAC name of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (CID 178017353) is N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine is FC(F)Oc1cnc(NC2CCN(SCCCCl)CC2)nc1.
What is the InChIKey of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The InChIKey is TVYBDGQMQPSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N4OS/c14-4-1-7-22-20-5-2-10(3-6-20)19-13-17-8-11(9-18-13)21-12(15)16/h8-10,12H,1-7H2,(H,17,18,19).
What are the key properties of N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
N-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine has a molecular weight of 352.84 g/mol, XLogP of 3.23, 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 is sourced from PubChem (CID 178017353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).