5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine

C16H17N4S+ — CID 6922306

IUPAC5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CC[NH2+]CC4)c23)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-12(5-3-1)13-10-21-16-14(13)15(18-11-19-16)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2/p+1
InChIKeyCROSIIFKOPCIFE-UHFFFAOYSA-O
MW297.41 g/mol
LogP1.74
Rot. Bonds2

About 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine

5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine (PubChem CID 6922306) has the molecular formula C16H17N4S+ and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
PubChem CID6922306
Molecular FormulaC16H17N4S+
Molecular Weight297.41 g/mol
Exact Mass297.12
IUPAC Name5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CC[NH2+]CC4)c23)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-12(5-3-1)13-10-21-16-14(13)15(18-11-19-16)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2/p+1
InChIKeyCROSIIFKOPCIFE-UHFFFAOYSA-O
XLogP1.74
TPSA45.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
[4-amino-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 71931211
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 23736071
4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 55680748
4-[4-(6-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 6988753
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
3-methyl-5-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 55885848
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 1323094
4-iodo-5-phenylthieno[2,3-d]pyrimidine
CID 147258357
5-(4-chlorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1325173

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine (CID 6922306) is 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(N4CC[NH2+]CC4)c23)cc1.
What is the InChIKey of 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine?
The InChIKey is CROSIIFKOPCIFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4S/c1-2-4-12(5-3-1)13-10-21-16-14(13)15(18-11-19-16)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2/p+1.
What are the key properties of 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine?
5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine has a molecular weight of 297.41 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 6922306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).