2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine

C14H16FN3OS — CID 47110978

IUPAC2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCCCOc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3OS/c1-10-9-13(16)18-14(17-10)20-8-2-7-19-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18)
InChIKeyHGCQTNMKBVOWRL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.07
Rot. Bonds6

About 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine

2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 47110978) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID47110978
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCCCOc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3OS/c1-10-9-13(16)18-14(17-10)20-8-2-7-19-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18)
InChIKeyHGCQTNMKBVOWRL-UHFFFAOYSA-N
XLogP3.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine (CID 47110978) is 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCCCOc2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is HGCQTNMKBVOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-10-9-13(16)18-14(17-10)20-8-2-7-19-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18).
What are the key properties of 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine?
2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 293.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 47110978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).