N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine

C18H16FN3O2S — CID 143109364

IUPACN-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NSc2cccc(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C18H16FN3O2S/c1-23-16-11-17(24-2)21-18(20-16)22-25-15-5-3-4-13(10-15)12-6-8-14(19)9-7-12/h3-11H,1-2H3,(H,20,21,22)
InChIKeyVVUPFHIOONHTOW-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.42
Rot. Bonds6

About N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine

N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine (PubChem CID 143109364) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine
PubChem CID143109364
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NSc2cccc(-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C18H16FN3O2S/c1-23-16-11-17(24-2)21-18(20-16)22-25-15-5-3-4-13(10-15)12-6-8-14(19)9-7-12/h3-11H,1-2H3,(H,20,21,22)
InChIKeyVVUPFHIOONHTOW-UHFFFAOYSA-N
XLogP4.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine (CID 143109364) is N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(NSc2cccc(-c3ccc(F)cc3)c2)n1.
What is the InChIKey of N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is VVUPFHIOONHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-23-16-11-17(24-2)21-18(20-16)22-25-15-5-3-4-13(10-15)12-6-8-14(19)9-7-12/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine?
N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 357.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)phenyl]sulfanyl-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 143109364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).