4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine

C19H22N4S — CID 173121647

IUPAC4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine
SMILESc1ccc2sc(-c3ccnc(CCCN4CCNCC4)n3)cc2c1
InChIInChI=1S/C19H22N4S/c1-2-5-17-15(4-1)14-18(24-17)16-7-8-21-19(22-16)6-3-11-23-12-9-20-10-13-23/h1-2,4-5,7-8,14,20H,3,6,9-13H2
InChIKeyWKVNDXJJIIRYBR-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.20
Rot. Bonds5

About 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine

4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine (PubChem CID 173121647) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine
PubChem CID173121647
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine
SMILESc1ccc2sc(-c3ccnc(CCCN4CCNCC4)n3)cc2c1
InChIInChI=1S/C19H22N4S/c1-2-5-17-15(4-1)14-18(24-17)16-7-8-21-19(22-16)6-3-11-23-12-9-20-10-13-23/h1-2,4-5,7-8,14,20H,3,6,9-13H2
InChIKeyWKVNDXJJIIRYBR-UHFFFAOYSA-N
XLogP3.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900
4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
CID 68856323
3-(3-piperazin-1-ylpropyl)isoquinoline
CID 170868308
3-(3-piperazin-1-ylpropyl)cinnoline
CID 116988016
4-(1-benzothiophen-2-yl)-2-pyridin-2-ylpyrimidine
CID 1485413
2-chloro-3-(3-piperazin-1-ylpropyl)quinoline
CID 170868283
6-(1-benzothiophen-2-yl)-1H-pyrimidin-2-one
CID 154352943
1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine
CID 143693130
4-[2-(3-piperazin-1-ylpropyl)phenyl]-1,3-thiazol-2-amine
CID 141070766
2-(3-piperazin-1-ylpropyl)aniline
CID 82161391
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
2-(3-piperazin-1-ylpropoxy)quinoline
CID 123227768

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine (CID 173121647) is 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine is c1ccc2sc(-c3ccnc(CCCN4CCNCC4)n3)cc2c1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine?
The InChIKey is WKVNDXJJIIRYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-5-17-15(4-1)14-18(24-17)16-7-8-21-19(22-16)6-3-11-23-12-9-20-10-13-23/h1-2,4-5,7-8,14,20H,3,6,9-13H2.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine?
4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine has a molecular weight of 338.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-(3-piperazin-1-ylpropyl)pyrimidine is sourced from PubChem (CID 173121647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).