6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C13H12N4O2S — CID 45028810

IUPAC6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccco1
InChIInChI=1S/C13H12N4O2S/c14-8-9-11(10-2-1-5-19-10)15-13(20)16-12(9)17-3-6-18-7-4-17/h1-2,5H,3-4,6-7H2,(H,15,16,20)
InChIKeyVYGRDYUATGUHGI-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.11
Rot. Bonds2

About 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 45028810) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID45028810
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccco1
InChIInChI=1S/C13H12N4O2S/c14-8-9-11(10-2-1-5-19-10)15-13(20)16-12(9)17-3-6-18-7-4-17/h1-2,5H,3-4,6-7H2,(H,15,16,20)
InChIKeyVYGRDYUATGUHGI-UHFFFAOYSA-N
XLogP2.11
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 45028810) is 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccco1.
What is the InChIKey of 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is VYGRDYUATGUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-8-9-11(10-2-1-5-19-10)15-13(20)16-12(9)17-3-6-18-7-4-17/h1-2,5H,3-4,6-7H2,(H,15,16,20).
What are the key properties of 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 288.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-4-morpholin-4-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 45028810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).