6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine

C20H28N6O2 — CID 89446851

IUPAC6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1N1CCN(C(CN)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H28N6O2/c1-2-15-19(22)23-13-24-20(15)26-7-5-25(6-8-26)16(12-21)14-3-4-17-18(11-14)28-10-9-27-17/h3-4,11,13,16H,2,5-10,12,21H2,1H3,(H2,22,23,24)
InChIKeyCMWLCHSTVVYTFM-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.21
Rot. Bonds5

About 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine

6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine (PubChem CID 89446851) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine
PubChem CID89446851
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1N1CCN(C(CN)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H28N6O2/c1-2-15-19(22)23-13-24-20(15)26-7-5-25(6-8-26)16(12-21)14-3-4-17-18(11-14)28-10-9-27-17/h3-4,11,13,16H,2,5-10,12,21H2,1H3,(H2,22,23,24)
InChIKeyCMWLCHSTVVYTFM-UHFFFAOYSA-N
XLogP1.21
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine (CID 89446851) is 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine is CCc1c(N)ncnc1N1CCN(C(CN)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine?
The InChIKey is CMWLCHSTVVYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-2-15-19(22)23-13-24-20(15)26-7-5-25(6-8-26)16(12-21)14-3-4-17-18(11-14)28-10-9-27-17/h3-4,11,13,16H,2,5-10,12,21H2,1H3,(H2,22,23,24).
What are the key properties of 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine?
6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine has a molecular weight of 384.48 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine is sourced from PubChem (CID 89446851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).