1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane

C13H16N4S — CID 116976383

IUPAC1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
SMILESc1csc(-c2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C13H16N4S/c1-3-12(18-8-1)11-9-15-13(16-10-11)17-6-2-4-14-5-7-17/h1,3,8-10,14H,2,4-7H2
InChIKeyROOFNYJUSSIJKG-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.00
Rot. Bonds2

About 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane

1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane (PubChem CID 116976383) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
PubChem CID116976383
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
SMILESc1csc(-c2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C13H16N4S/c1-3-12(18-8-1)11-9-15-13(16-10-11)17-6-2-4-14-5-7-17/h1,3,8-10,14H,2,4-7H2
InChIKeyROOFNYJUSSIJKG-UHFFFAOYSA-N
XLogP2.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane (CID 116976383) is 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane is c1csc(-c2cnc(N3CCCNCC3)nc2)c1.
What is the InChIKey of 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane?
The InChIKey is ROOFNYJUSSIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-12(18-8-1)11-9-15-13(16-10-11)17-6-2-4-14-5-7-17/h1,3,8-10,14H,2,4-7H2.
What are the key properties of 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane?
1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane has a molecular weight of 260.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 116976383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).