5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine

C22H30N6O2 — CID 28852779

About 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine

5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 28852779) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
• PubChem CID: 28852779
• Molecular Formula: C22H30N6O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.24
• IUPAC Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
• SMILES: Nc1ncc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cn1
• InChI: InChI=1S/C22H30N6O2/c23-22-24-11-18(12-25-22)14-27-5-1-2-19(15-27)28-8-6-26(7-9-28)13-17-3-4-20-21(10-17)30-16-29-20/h3-4,10-12,19H,1-2,5-9,13-16H2,(H2,23,24,25)/t19-/m0/s1
• InChIKey: BQABYQVYJGMYCY-IBGZPJMESA-N
• XLogP: 1.57
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine (CID 28852779) is 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine is Nc1ncc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cn1.

What is the InChIKey of 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine?

The InChIKey is BQABYQVYJGMYCY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O2/c23-22-24-11-18(12-25-22)14-27-5-1-2-19(15-27)28-8-6-26(7-9-28)13-17-3-4-20-21(10-17)30-16-29-20/h3-4,10-12,19H,1-2,5-9,13-16H2,(H2,23,24,25)/t19-/m0/s1.

What are the key properties of 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine?

5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 410.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 28852779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).