2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole

C19H14ClN5OS — CID 133331535

IUPAC2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole
SMILESCc1nc(-c2cccnc2)nc(Sc2nnc(-c3cccc(Cl)c3)o2)c1C
InChIInChI=1S/C19H14ClN5OS/c1-11-12(2)22-16(14-6-4-8-21-10-14)23-18(11)27-19-25-24-17(26-19)13-5-3-7-15(20)9-13/h3-10H,1-2H3
InChIKeyRFSVZOKSVFSVCX-UHFFFAOYSA-N
MW395.88 g/mol
LogP5.01
Rot. Bonds4

About 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole (PubChem CID 133331535) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole
PubChem CID133331535
Molecular FormulaC19H14ClN5OS
Molecular Weight395.88 g/mol
Exact Mass395.06
IUPAC Name2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole
SMILESCc1nc(-c2cccnc2)nc(Sc2nnc(-c3cccc(Cl)c3)o2)c1C
InChIInChI=1S/C19H14ClN5OS/c1-11-12(2)22-16(14-6-4-8-21-10-14)23-18(11)27-19-25-24-17(26-19)13-5-3-7-15(20)9-13/h3-10H,1-2H3
InChIKeyRFSVZOKSVFSVCX-UHFFFAOYSA-N
XLogP5.01
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole (CID 133331535) is 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole is Cc1nc(-c2cccnc2)nc(Sc2nnc(-c3cccc(Cl)c3)o2)c1C.
What is the InChIKey of 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is RFSVZOKSVFSVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c1-11-12(2)22-16(14-6-4-8-21-10-14)23-18(11)27-19-25-24-17(26-19)13-5-3-7-15(20)9-13/h3-10H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 395.88 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 133331535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).