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

C14H20ClF2N3OS — CID 178017513

IUPACN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESFC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1
InChIInChI=1S/C14H20ClF2N3OS/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17/h8-10,12-13H,1-7H2,(H,18,19,20)
InChIKeyNGUSHTWNKQBXNT-UHFFFAOYSA-N
MW351.85 g/mol
LogP4.16
Rot. Bonds8

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

N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine (PubChem CID 178017513) has the molecular formula C14H20ClF2N3OS and a molecular weight of 351.85 g/mol. Its IUPAC name is N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine
PubChem CID178017513
Molecular FormulaC14H20ClF2N3OS
Molecular Weight351.85 g/mol
Exact Mass351.10
IUPAC NameN-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESFC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1
InChIInChI=1S/C14H20ClF2N3OS/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17/h8-10,12-13H,1-7H2,(H,18,19,20)
InChIKeyNGUSHTWNKQBXNT-UHFFFAOYSA-N
XLogP4.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 54.16
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?
The IUPAC name of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine (CID 178017513) is N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine is FC(F)Oc1cnc(NC2CCC(SCCCCl)CC2)nc1.
What is the InChIKey of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine?
The InChIKey is NGUSHTWNKQBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N3OS/c15-6-1-7-22-12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)21-13(16)17/h8-10,12-13H,1-7H2,(H,18,19,20).
What are the key properties of N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine?
N-[4-(3-chloropropylsulfanyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine has a molecular weight of 351.85 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 178017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).