6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine

C21H29N5O2 — CID 112863022

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
SMILESCC(C)CCNc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1
InChIInChI=1S/C21H29N5O2/c1-16(2)5-6-22-20-12-21(24-14-23-20)26-9-7-25(8-10-26)13-17-3-4-18-19(11-17)28-15-27-18/h3-4,11-12,14,16H,5-10,13,15H2,1-2H3,(H,22,23,24)
InChIKeyKUCAEWOMOVEZBN-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.99
Rot. Bonds7

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine (PubChem CID 112863022) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
PubChem CID112863022
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
SMILESCC(C)CCNc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1
InChIInChI=1S/C21H29N5O2/c1-16(2)5-6-22-20-12-21(24-14-23-20)26-9-7-25(8-10-26)13-17-3-4-18-19(11-17)28-15-27-18/h3-4,11-12,14,16H,5-10,13,15H2,1-2H3,(H,22,23,24)
InChIKeyKUCAEWOMOVEZBN-UHFFFAOYSA-N
XLogP2.99
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.99
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
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
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]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
N-(3-methylbutyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863365
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863075
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(butylamino)pyrimidin-4-yl]methanone
CID 109339866
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine (CID 112863022) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine is CC(C)CCNc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine?
The InChIKey is KUCAEWOMOVEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(2)5-6-22-20-12-21(24-14-23-20)26-9-7-25(8-10-26)13-17-3-4-18-19(11-17)28-15-27-18/h3-4,11-12,14,16H,5-10,13,15H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine has a molecular weight of 383.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 112863022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).