6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine

C20H28N6O3 — CID 19153637

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine (PubChem CID 19153637) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
• PubChem CID: 19153637
• Molecular Formula: C20H28N6O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.22
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
• SMILES: COCC(C)Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N
• InChI: InChI=1S/C20H28N6O3/c1-14(11-27-2)24-19-18(21)20(23-12-22-19)26-7-5-25(6-8-26)10-15-3-4-16-17(9-15)29-13-28-16/h3-4,9,12,14H,5-8,10-11,13,21H2,1-2H3,(H,22,23,24)
• InChIKey: PIBREZDKSRLIKL-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine (CID 19153637) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine is COCC(C)Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine?

The InChIKey is PIBREZDKSRLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14(11-27-2)24-19-18(21)20(23-12-22-19)26-7-5-25(6-8-26)10-15-3-4-16-17(9-15)29-13-28-16/h3-4,9,12,14H,5-8,10-11,13,21H2,1-2H3,(H,22,23,24).

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine has a molecular weight of 400.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19153637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).