1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol

C21H18N4O2S — CID 91063468

IUPAC1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol
SMILESOc1cc(CSc2nccc(-c3ccccn3)n2)c(O)n1Cc1ccccc1
InChIInChI=1S/C21H18N4O2S/c26-19-12-16(20(27)25(19)13-15-6-2-1-3-7-15)14-28-21-23-11-9-18(24-21)17-8-4-5-10-22-17/h1-12,26-27H,13-14H2
InChIKeyBEOFSENFHBHCQH-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.09
Rot. Bonds6

About 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol

1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol (PubChem CID 91063468) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol
PubChem CID91063468
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol
SMILESOc1cc(CSc2nccc(-c3ccccn3)n2)c(O)n1Cc1ccccc1
InChIInChI=1S/C21H18N4O2S/c26-19-12-16(20(27)25(19)13-15-6-2-1-3-7-15)14-28-21-23-11-9-18(24-21)17-8-4-5-10-22-17/h1-12,26-27H,13-14H2
InChIKeyBEOFSENFHBHCQH-UHFFFAOYSA-N
XLogP4.09
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol?
The IUPAC name of 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol (CID 91063468) is 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol is Oc1cc(CSc2nccc(-c3ccccn3)n2)c(O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol?
The InChIKey is BEOFSENFHBHCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-19-12-16(20(27)25(19)13-15-6-2-1-3-7-15)14-28-21-23-11-9-18(24-21)17-8-4-5-10-22-17/h1-12,26-27H,13-14H2.
What are the key properties of 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol?
1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol has a molecular weight of 390.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91063468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).