N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C16H19N5O2 — CID 52940621

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)16-17-5-4-15(19-16)18-12-2-3-13-14(10-12)23-11-22-13/h2-5,10H,6-9,11H2,1H3,(H,17,18,19)
InChIKeyWAZCRBMUKPVCRK-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 52940621) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID52940621
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)16-17-5-4-15(19-16)18-12-2-3-13-14(10-12)23-11-22-13/h2-5,10H,6-9,11H2,1H3,(H,17,18,19)
InChIKeyWAZCRBMUKPVCRK-UHFFFAOYSA-N
XLogP1.70
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 52940621) is N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CN1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is WAZCRBMUKPVCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)16-17-5-4-15(19-16)18-12-2-3-13-14(10-12)23-11-22-13/h2-5,10H,6-9,11H2,1H3,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 313.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 52940621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).