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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Related Compounds

5-(5-bromothiophen-2-yl)-2-piperazin-1-ylpyrimidine
CID 116976344
1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 141432836
2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
CID 66803857
5-(4-bromothiophen-2-yl)-2-piperazin-1-ylpyrimidine
CID 116976347
3-piperazin-1-yl-5-thiophen-2-yl-1,2,4-triazine
CID 82479940
1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
CID 141432814
9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
CID 16662419
1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
CID 175982328
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
CID 117224602
2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
CID 117224249
4-piperazin-1-yl-2-thiophen-2-ylpyrimidine
CID 82295356

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).