6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C14H10F2N4OS — CID 135156366

IUPAC6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCC1(c2ccc(-c3[nH]c(=S)[nH]c(=O)c3C#N)cn2)CC1(F)F
InChIInChI=1S/C14H10F2N4OS/c1-13(6-14(13,15)16)9-3-2-7(5-18-9)10-8(4-17)11(21)20-12(22)19-10/h2-3,5H,6H2,1H3,(H2,19,20,21,22)
InChIKeyWIOPLVDZNLMVAS-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.66
Rot. Bonds2

About 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 135156366) has the molecular formula C14H10F2N4OS and a molecular weight of 320.32 g/mol. Its IUPAC name is 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID135156366
Molecular FormulaC14H10F2N4OS
Molecular Weight320.32 g/mol
Exact Mass320.05
IUPAC Name6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCC1(c2ccc(-c3[nH]c(=S)[nH]c(=O)c3C#N)cn2)CC1(F)F
InChIInChI=1S/C14H10F2N4OS/c1-13(6-14(13,15)16)9-3-2-7(5-18-9)10-8(4-17)11(21)20-12(22)19-10/h2-3,5H,6H2,1H3,(H2,19,20,21,22)
InChIKeyWIOPLVDZNLMVAS-UHFFFAOYSA-N
XLogP2.66
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 135156366) is 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CC1(c2ccc(-c3[nH]c(=S)[nH]c(=O)c3C#N)cn2)CC1(F)F.
What is the InChIKey of 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is WIOPLVDZNLMVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4OS/c1-13(6-14(13,15)16)9-3-2-7(5-18-9)10-8(4-17)11(21)20-12(22)19-10/h2-3,5H,6H2,1H3,(H2,19,20,21,22).
What are the key properties of 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 320.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135156366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).