4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine

C19H25N5O2 — CID 112881940

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H25N5O2/c1-2-6-20-19-21-7-5-18(22-19)24-10-8-23(9-11-24)13-15-3-4-16-17(12-15)26-14-25-16/h3-5,7,12H,2,6,8-11,13-14H2,1H3,(H,20,21,22)
InChIKeyKXWJTAXKTOXVLH-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.35
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine (PubChem CID 112881940) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
PubChem CID112881940
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H25N5O2/c1-2-6-20-19-21-7-5-18(22-19)24-10-8-23(9-11-24)13-15-3-4-16-17(12-15)26-14-25-16/h3-5,7,12H,2,6,8-11,13-14H2,1H3,(H,20,21,22)
InChIKeyKXWJTAXKTOXVLH-UHFFFAOYSA-N
XLogP2.35
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
4-(4-benzylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 112881929
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 80805920
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
CID 109174358
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
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-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine (CID 112881940) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine is CCCNc1nccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine?
The InChIKey is KXWJTAXKTOXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-6-20-19-21-7-5-18(22-19)24-10-8-23(9-11-24)13-15-3-4-16-17(12-15)26-14-25-16/h3-5,7,12H,2,6,8-11,13-14H2,1H3,(H,20,21,22).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine has a molecular weight of 355.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 112881940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).