2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

C11H10N6S — CID 104717549

IUPAC2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1cccc(Sc2nc(N)cc(N)n2)c1N
InChIInChI=1S/C11H10N6S/c12-5-6-2-1-3-7(10(6)15)18-11-16-8(13)4-9(14)17-11/h1-4H,15H2,(H4,13,14,16,17)
InChIKeyHTDFWNSCLAZMAH-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile

2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 104717549) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID104717549
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
SMILESN#Cc1cccc(Sc2nc(N)cc(N)n2)c1N
InChIInChI=1S/C11H10N6S/c12-5-6-2-1-3-7(10(6)15)18-11-16-8(13)4-9(14)17-11/h1-4H,15H2,(H4,13,14,16,17)
InChIKeyHTDFWNSCLAZMAH-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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Related Compounds

5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840
2-amino-3-phenylsulfanylbenzonitrile
CID 104717495
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62302645
2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 104717521
2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 104717556
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
CID 80514139
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
2-(2,6-diamino-4-pyridinyl)benzonitrile
CID 22629705
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
2-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 104717557
2-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717565

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile (CID 104717549) is 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is N#Cc1cccc(Sc2nc(N)cc(N)n2)c1N.
What is the InChIKey of 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is HTDFWNSCLAZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-5-6-2-1-3-7(10(6)15)18-11-16-8(13)4-9(14)17-11/h1-4H,15H2,(H4,13,14,16,17).
What are the key properties of 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile?
2-amino-3-(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 2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 104717549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).