5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile

C12H10N4S — CID 114063939

IUPAC5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cc(CN)ccc1Sc1ccncn1
InChIInChI=1S/C12H10N4S/c13-6-9-1-2-11(10(5-9)7-14)17-12-3-4-15-8-16-12/h1-5,8H,6,13H2
InChIKeyXWXFEMDMYAOFAQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds3

About 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile

5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile (PubChem CID 114063939) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile
PubChem CID114063939
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cc(CN)ccc1Sc1ccncn1
InChIInChI=1S/C12H10N4S/c13-6-9-1-2-11(10(5-9)7-14)17-12-3-4-15-8-16-12/h1-5,8H,6,13H2
InChIKeyXWXFEMDMYAOFAQ-UHFFFAOYSA-N
XLogP1.96
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile?
The IUPAC name of 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile (CID 114063939) is 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile is N#Cc1cc(CN)ccc1Sc1ccncn1.
What is the InChIKey of 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile?
The InChIKey is XWXFEMDMYAOFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c13-6-9-1-2-11(10(5-9)7-14)17-12-3-4-15-8-16-12/h1-5,8H,6,13H2.
What are the key properties of 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile?
5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile has a molecular weight of 242.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile is sourced from PubChem (CID 114063939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).