4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

C20H15F3N2O3S — CID 46033830

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccccc1CSc1nc(Oc2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N2O3S/c1-12-4-2-3-5-13(12)10-29-19-24-17(20(21,22)23)9-18(25-19)28-14-6-7-15-16(8-14)27-11-26-15/h2-9H,10-11H2,1H3
InChIKeyQEIBCHIGGAQTPN-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.62
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033830) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033830
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccccc1CSc1nc(Oc2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N2O3S/c1-12-4-2-3-5-13(12)10-29-19-24-17(20(21,22)23)9-18(25-19)28-14-6-7-15-16(8-14)27-11-26-15/h2-9H,10-11H2,1H3
InChIKeyQEIBCHIGGAQTPN-UHFFFAOYSA-N
XLogP5.62
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033830) is 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Cc1ccccc1CSc1nc(Oc2ccc3c(c2)OCO3)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is QEIBCHIGGAQTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c1-12-4-2-3-5-13(12)10-29-19-24-17(20(21,22)23)9-18(25-19)28-14-6-7-15-16(8-14)27-11-26-15/h2-9H,10-11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 420.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).