2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline

C20H18N4OS — CID 89066880

IUPAC2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline
SMILESCOc1ccc2c(Sc3ccccc3N)cn(Cc3cncnc3)c2c1
InChIInChI=1S/C20H18N4OS/c1-25-15-6-7-16-18(8-15)24(11-14-9-22-13-23-10-14)12-20(16)26-19-5-3-2-4-17(19)21/h2-10,12-13H,11,21H2,1H3
InChIKeyDZHWJESAMGBQMD-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.22
Rot. Bonds5

About 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline

2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline (PubChem CID 89066880) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline.

Molecular Properties

Compound Name2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline
PubChem CID89066880
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline
SMILESCOc1ccc2c(Sc3ccccc3N)cn(Cc3cncnc3)c2c1
InChIInChI=1S/C20H18N4OS/c1-25-15-6-7-16-18(8-15)24(11-14-9-22-13-23-10-14)12-20(16)26-19-5-3-2-4-17(19)21/h2-10,12-13H,11,21H2,1H3
InChIKeyDZHWJESAMGBQMD-UHFFFAOYSA-N
XLogP4.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline?
The IUPAC name of 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline (CID 89066880) is 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline.
What is the SMILES notation for 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline?
The canonical SMILES for 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline is COc1ccc2c(Sc3ccccc3N)cn(Cc3cncnc3)c2c1.
What is the InChIKey of 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline?
The InChIKey is DZHWJESAMGBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-25-15-6-7-16-18(8-15)24(11-14-9-22-13-23-10-14)12-20(16)26-19-5-3-2-4-17(19)21/h2-10,12-13H,11,21H2,1H3.
What are the key properties of 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline?
2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline has a molecular weight of 362.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline is sourced from PubChem (CID 89066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).