2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C12H8N8OS — CID 176980340

IUPAC2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccncc1
InChIInChI=1S/C12H8N8OS/c13-5-8-10(7-1-3-14-4-2-7)15-12(21)16-11(8)22-6-9-17-19-20-18-9/h1-4H,6H2,(H,15,16,21)(H,17,18,19,20)
InChIKeyPBEPOQBIKCZFOT-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.51
Rot. Bonds4

About 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 176980340) has the molecular formula C12H8N8OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID176980340
Molecular FormulaC12H8N8OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccncc1
InChIInChI=1S/C12H8N8OS/c13-5-8-10(7-1-3-14-4-2-7)15-12(21)16-11(8)22-6-9-17-19-20-18-9/h1-4H,6H2,(H,15,16,21)(H,17,18,19,20)
InChIKeyPBEPOQBIKCZFOT-UHFFFAOYSA-N
XLogP0.51
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 176980340) is 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccncc1.
What is the InChIKey of 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is PBEPOQBIKCZFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N8OS/c13-5-8-10(7-1-3-14-4-2-7)15-12(21)16-11(8)22-6-9-17-19-20-18-9/h1-4H,6H2,(H,15,16,21)(H,17,18,19,20).
What are the key properties of 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 312.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 176980340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).