4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine

C22H21Cl2N3OS2 — CID 1475513

IUPAC4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
SMILESClc1ccc(CSc2nc(CSc3ccccc3)cc(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C22H21Cl2N3OS2/c23-19-7-6-16(12-20(19)24)14-30-22-25-17(15-29-18-4-2-1-3-5-18)13-21(26-22)27-8-10-28-11-9-27/h1-7,12-13H,8-11,14-15H2
InChIKeyRRLSKVGFQWLHLK-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.20
Rot. Bonds7

About 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine

4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine (PubChem CID 1475513) has the molecular formula C22H21Cl2N3OS2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
PubChem CID1475513
Molecular FormulaC22H21Cl2N3OS2
Molecular Weight478.47 g/mol
Exact Mass477.05
IUPAC Name4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
SMILESClc1ccc(CSc2nc(CSc3ccccc3)cc(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C22H21Cl2N3OS2/c23-19-7-6-16(12-20(19)24)14-30-22-25-17(15-29-18-4-2-1-3-5-18)13-21(26-22)27-8-10-28-11-9-27/h1-7,12-13H,8-11,14-15H2
InChIKeyRRLSKVGFQWLHLK-UHFFFAOYSA-N
XLogP6.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine (CID 1475513) is 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine is Clc1ccc(CSc2nc(CSc3ccccc3)cc(N3CCOCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine?
The InChIKey is RRLSKVGFQWLHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS2/c23-19-7-6-16(12-20(19)24)14-30-22-25-17(15-29-18-4-2-1-3-5-18)13-21(26-22)27-8-10-28-11-9-27/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine?
4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine has a molecular weight of 478.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 1475513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).