4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine

C19H25N5O3 — CID 19152512

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N
InChIInChI=1S/C19H25N5O3/c1-13(2)27-19-17(20)18(21-11-22-19)24-7-5-23(6-8-24)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9,11,13H,5-8,10,12,20H2,1-2H3
InChIKeyVLJGLBFPTSPNNF-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.90
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine (PubChem CID 19152512) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
PubChem CID19152512
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N
InChIInChI=1S/C19H25N5O3/c1-13(2)27-19-17(20)18(21-11-22-19)24-7-5-23(6-8-24)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9,11,13H,5-8,10,12,20H2,1-2H3
InChIKeyVLJGLBFPTSPNNF-UHFFFAOYSA-N
XLogP1.90
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19153637
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149556
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
CID 19136655
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine (CID 19152512) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine is CC(C)Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine?
The InChIKey is VLJGLBFPTSPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13(2)27-19-17(20)18(21-11-22-19)24-7-5-23(6-8-24)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9,11,13H,5-8,10,12,20H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine has a molecular weight of 371.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine is sourced from PubChem (CID 19152512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).