4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile

C12H11N5S — CID 864773

IUPAC4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C12H11N5S/c13-6-8-1-3-9(4-2-8)7-18-12-16-10(14)5-11(15)17-12/h1-5H,7H2,(H4,14,15,16,17)
InChIKeyDDSXPRASZXHHIR-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.80
Rot. Bonds3

About 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 864773) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID864773
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C12H11N5S/c13-6-8-1-3-9(4-2-8)7-18-12-16-10(14)5-11(15)17-12/h1-5H,7H2,(H4,14,15,16,17)
InChIKeyDDSXPRASZXHHIR-UHFFFAOYSA-N
XLogP1.80
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 864773) is 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is DDSXPRASZXHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-6-8-1-3-9(4-2-8)7-18-12-16-10(14)5-11(15)17-12/h1-5H,7H2,(H4,14,15,16,17).
What are the key properties of 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 864773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).