4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine

C17H20N4O2 — CID 57295058

IUPAC4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCC1Oc2ccc(CN3CCN(c4ccncn4)CC3)cc2O1
InChIInChI=1S/C17H20N4O2/c1-13-22-15-3-2-14(10-16(15)23-13)11-20-6-8-21(9-7-20)17-4-5-18-12-19-17/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyFXBNPWAEZPZXJQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.92
Rot. Bonds3

About 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine

4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 57295058) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID57295058
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCC1Oc2ccc(CN3CCN(c4ccncn4)CC3)cc2O1
InChIInChI=1S/C17H20N4O2/c1-13-22-15-3-2-14(10-16(15)23-13)11-20-6-8-21(9-7-20)17-4-5-18-12-19-17/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyFXBNPWAEZPZXJQ-UHFFFAOYSA-N
XLogP1.92
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine
CID 155800347
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
ethane;propane;4-pyrrolidin-1-ylpyrimidine
CID 156866865
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
4-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 58273412
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
CID 10294647
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine (CID 57295058) is 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine is CC1Oc2ccc(CN3CCN(c4ccncn4)CC3)cc2O1.
What is the InChIKey of 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is FXBNPWAEZPZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-22-15-3-2-14(10-16(15)23-13)11-20-6-8-21(9-7-20)17-4-5-18-12-19-17/h2-5,10,12-13H,6-9,11H2,1H3.
What are the key properties of 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 312.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 57295058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).