8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline

C21H15N5O2S — CID 126961640

IUPAC8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2nc(Sc3cc(Oc4cccc5cccnc45)ncn3)[nH]c2c1
InChIInChI=1S/C21H15N5O2S/c1-27-14-7-8-15-16(10-14)26-21(25-15)29-19-11-18(23-12-24-19)28-17-6-2-4-13-5-3-9-22-20(13)17/h2-12H,1H3,(H,25,26)
InChIKeyPUAWDLANHACSIF-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.85
Rot. Bonds5

About 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline

8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 126961640) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline
PubChem CID126961640
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2nc(Sc3cc(Oc4cccc5cccnc45)ncn3)[nH]c2c1
InChIInChI=1S/C21H15N5O2S/c1-27-14-7-8-15-16(10-14)26-21(25-15)29-19-11-18(23-12-24-19)28-17-6-2-4-13-5-3-9-22-20(13)17/h2-12H,1H3,(H,25,26)
InChIKeyPUAWDLANHACSIF-UHFFFAOYSA-N
XLogP4.85
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline (CID 126961640) is 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline is COc1ccc2nc(Sc3cc(Oc4cccc5cccnc45)ncn3)[nH]c2c1.
What is the InChIKey of 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is PUAWDLANHACSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-27-14-7-8-15-16(10-14)26-21(25-15)29-19-11-18(23-12-24-19)28-17-6-2-4-13-5-3-9-22-20(13)17/h2-12H,1H3,(H,25,26).
What are the key properties of 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline?
8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 401.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 126961640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).