4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine

C17H19Cl2N3OS2 — CID 1475540

IUPAC4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine
SMILESCSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H19Cl2N3OS2/c1-24-11-14-9-16(22-4-6-23-7-5-22)21-17(20-14)25-10-12-2-3-13(18)8-15(12)19/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyJMXKOJOEWDSXCE-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine

4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine (PubChem CID 1475540) has the molecular formula C17H19Cl2N3OS2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine
PubChem CID1475540
Molecular FormulaC17H19Cl2N3OS2
Molecular Weight416.40 g/mol
Exact Mass415.03
IUPAC Name4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine
SMILESCSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H19Cl2N3OS2/c1-24-11-14-9-16(22-4-6-23-7-5-22)21-17(20-14)25-10-12-2-3-13(18)8-15(12)19/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyJMXKOJOEWDSXCE-UHFFFAOYSA-N
XLogP4.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine (CID 1475540) is 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine is CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The InChIKey is JMXKOJOEWDSXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3OS2/c1-24-11-14-9-16(22-4-6-23-7-5-22)21-17(20-14)25-10-12-2-3-13(18)8-15(12)19/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine?
4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine has a molecular weight of 416.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(methylsulfanylmethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 1475540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).