6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C13H13N5OS — CID 135156505

IUPAC6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ncc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cn1
InChIInChI=1S/C13H13N5OS/c1-13(2,3)11-15-5-7(6-16-11)9-8(4-14)10(19)18-12(20)17-9/h5-6H,1-3H3,(H2,17,18,19,20)
InChIKeyGIVOJLHZCLYEIY-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.06
Rot. Bonds1

About 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 135156505) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID135156505
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ncc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cn1
InChIInChI=1S/C13H13N5OS/c1-13(2,3)11-15-5-7(6-16-11)9-8(4-14)10(19)18-12(20)17-9/h5-6H,1-3H3,(H2,17,18,19,20)
InChIKeyGIVOJLHZCLYEIY-UHFFFAOYSA-N
XLogP2.06
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 135156505) is 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CC(C)(C)c1ncc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cn1.
What is the InChIKey of 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is GIVOJLHZCLYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-13(2,3)11-15-5-7(6-16-11)9-8(4-14)10(19)18-12(20)17-9/h5-6H,1-3H3,(H2,17,18,19,20).
What are the key properties of 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 287.35 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135156505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).