5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

C11H10N6S — CID 61295840

IUPAC5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C11H10N6S/c12-5-6-3-7(13)1-2-8(6)18-11-16-9(14)4-10(15)17-11/h1-4H,13H2,(H4,14,15,16,17)
InChIKeyCVCSZHJEMGEAIR-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.25
Rot. Bonds2

About 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 61295840) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID61295840
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C11H10N6S/c12-5-6-3-7(13)1-2-8(6)18-11-16-9(14)4-10(15)17-11/h1-4H,13H2,(H4,14,15,16,17)
InChIKeyCVCSZHJEMGEAIR-UHFFFAOYSA-N
XLogP1.25
TPSA127.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (CID 61295840) is 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is N#Cc1cc(N)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is CVCSZHJEMGEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-5-6-3-7(13)1-2-8(6)18-11-16-9(14)4-10(15)17-11/h1-4H,13H2,(H4,14,15,16,17).
What are the key properties of 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 258.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 61295840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).