1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole

C22H17N5O2S — CID 169221496

IUPAC1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole
SMILESCOc1ccc2c(c1)nc(-c1ccncc1)n2-c1cc(-c2ccco2)nc(SC)n1
InChIInChI=1S/C22H17N5O2S/c1-28-15-5-6-18-16(12-15)24-21(14-7-9-23-10-8-14)27(18)20-13-17(19-4-3-11-29-19)25-22(26-20)30-2/h3-13H,1-2H3
InChIKeyYNEDARYEDRDIAD-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.87
Rot. Bonds5

About 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole

1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole (PubChem CID 169221496) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole
PubChem CID169221496
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole
SMILESCOc1ccc2c(c1)nc(-c1ccncc1)n2-c1cc(-c2ccco2)nc(SC)n1
InChIInChI=1S/C22H17N5O2S/c1-28-15-5-6-18-16(12-15)24-21(14-7-9-23-10-8-14)27(18)20-13-17(19-4-3-11-29-19)25-22(26-20)30-2/h3-13H,1-2H3
InChIKeyYNEDARYEDRDIAD-UHFFFAOYSA-N
XLogP4.87
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole?
The IUPAC name of 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole (CID 169221496) is 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole?
The canonical SMILES for 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole is COc1ccc2c(c1)nc(-c1ccncc1)n2-c1cc(-c2ccco2)nc(SC)n1.
What is the InChIKey of 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole?
The InChIKey is YNEDARYEDRDIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-28-15-5-6-18-16(12-15)24-21(14-7-9-23-10-8-14)27(18)20-13-17(19-4-3-11-29-19)25-22(26-20)30-2/h3-13H,1-2H3.
What are the key properties of 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole?
1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole has a molecular weight of 415.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(furan-2-yl)-2-methylsulfanylpyrimidin-4-yl]-5-methoxy-2-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 169221496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).