3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile

C9H7N7S — CID 80514139

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C9H7N7S/c10-4-5-1-2-13-16-8(5)17-9-14-6(11)3-7(12)15-9/h1-3H,(H4,11,12,14,15)
InChIKeyCIDUOTHDQKFLBL-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.45
Rot. Bonds2

About 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile

3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile (PubChem CID 80514139) has the molecular formula C9H7N7S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
PubChem CID80514139
Molecular FormulaC9H7N7S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C9H7N7S/c10-4-5-1-2-13-16-8(5)17-9-14-6(11)3-7(12)15-9/h1-3H,(H4,11,12,14,15)
InChIKeyCIDUOTHDQKFLBL-UHFFFAOYSA-N
XLogP0.45
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile (CID 80514139) is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile is N#Cc1ccnnc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile?
The InChIKey is CIDUOTHDQKFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7S/c10-4-5-1-2-13-16-8(5)17-9-14-6(11)3-7(12)15-9/h1-3H,(H4,11,12,14,15).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile?
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile has a molecular weight of 245.27 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).