2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine

C20H20N4O2S — CID 171989105

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
SMILESc1csc(-c2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C20H20N4O2S/c1-2-19(27-11-1)16-5-6-21-20(22-16)24-9-7-23(8-10-24)13-15-3-4-17-18(12-15)26-14-25-17/h1-6,11-12H,7-10,13-14H2
InChIKeyXGRJKBRJHBITKY-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine (PubChem CID 171989105) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
PubChem CID171989105
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
SMILESc1csc(-c2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C20H20N4O2S/c1-2-19(27-11-1)16-5-6-21-20(22-16)24-9-7-23(8-10-24)13-15-3-4-17-18(12-15)26-14-25-17/h1-6,11-12H,7-10,13-14H2
InChIKeyXGRJKBRJHBITKY-UHFFFAOYSA-N
XLogP3.26
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 53333704
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
2-pyrrolidin-1-yl-4-thiophen-2-ylpyrimidine
CID 51371047
4-(4-thiophen-2-ylpyrimidin-2-yl)morpholine
CID 66493934
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
CID 10294647

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine (CID 171989105) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine is c1csc(-c2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine?
The InChIKey is XGRJKBRJHBITKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-19(27-11-1)16-5-6-21-20(22-16)24-9-7-23(8-10-24)13-15-3-4-17-18(12-15)26-14-25-17/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine has a molecular weight of 380.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 171989105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).