6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile

C10H7N3OS — CID 141121866

IUPAC6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cc2ccsc2)[nH]c1=O
InChIInChI=1S/C10H7N3OS/c11-4-8-5-12-9(13-10(8)14)3-7-1-2-15-6-7/h1-2,5-6H,3H2,(H,12,13,14)
InChIKeyDFEAAJJCDBCVDD-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.29
Rot. Bonds2

About 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile

6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 141121866) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID141121866
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cc2ccsc2)[nH]c1=O
InChIInChI=1S/C10H7N3OS/c11-4-8-5-12-9(13-10(8)14)3-7-1-2-15-6-7/h1-2,5-6H,3H2,(H,12,13,14)
InChIKeyDFEAAJJCDBCVDD-UHFFFAOYSA-N
XLogP1.29
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile (CID 141121866) is 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(Cc2ccsc2)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DFEAAJJCDBCVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c11-4-8-5-12-9(13-10(8)14)3-7-1-2-15-6-7/h1-2,5-6H,3H2,(H,12,13,14).
What are the key properties of 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 217.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 141121866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).