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

C16H26ClF2N3OS — CID 178017588

IUPACN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.FC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1
InChIInChI=1S/C14H20ClF2N3OS.C2H6/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3
InChIKeyUZDPGHVWJILSHV-UHFFFAOYSA-N
MW381.92 g/mol
LogP5.19
Rot. Bonds8

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

N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (PubChem CID 178017588) has the molecular formula C16H26ClF2N3OS and a molecular weight of 381.92 g/mol. Its IUPAC name is N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
PubChem CID178017588
Molecular FormulaC16H26ClF2N3OS
Molecular Weight381.92 g/mol
Exact Mass381.15
IUPAC NameN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.FC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1
InChIInChI=1S/C14H20ClF2N3OS.C2H6/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3
InChIKeyUZDPGHVWJILSHV-UHFFFAOYSA-N
XLogP5.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The IUPAC name of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (CID 178017588) is N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.
What is the SMILES notation for N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The canonical SMILES for N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is CC.FC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1.
What is the InChIKey of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The InChIKey is UZDPGHVWJILSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N3OS.C2H6/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3.
What are the key properties of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane has a molecular weight of 381.92 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is sourced from PubChem (CID 178017588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).