N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C21H30N6O2 — CID 112887623

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H30N6O2/c1-25(2)9-3-7-22-20-6-8-23-21(24-20)27-12-10-26(11-13-27)15-17-4-5-18-19(14-17)29-16-28-18/h4-6,8,14H,3,7,9-13,15-16H2,1-2H3,(H,22,23,24)
InChIKeyLNMFQUIMBHLSFO-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.89
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 112887623) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID112887623
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H30N6O2/c1-25(2)9-3-7-22-20-6-8-23-21(24-20)27-12-10-26(11-13-27)15-17-4-5-18-19(14-17)29-16-28-18/h4-6,8,14H,3,7,9-13,15-16H2,1-2H3,(H,22,23,24)
InChIKeyLNMFQUIMBHLSFO-UHFFFAOYSA-N
XLogP1.89
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
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
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112945449
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 112887623) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LNMFQUIMBHLSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-25(2)9-3-7-22-20-6-8-23-21(24-20)27-12-10-26(11-13-27)15-17-4-5-18-19(14-17)29-16-28-18/h4-6,8,14H,3,7,9-13,15-16H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 398.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 112887623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).