2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate

C27H32N6O4 — CID 19149556

About 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate (PubChem CID 19149556) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
• PubChem CID: 19149556
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
• SMILES: CC(C)COC(=O)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1
• InChI: InChI=1S/C27H32N6O4/c1-18(2)15-35-27(34)20-4-6-21(7-5-20)31-25-24(28)26(30-16-29-25)33-11-9-32(10-12-33)14-19-3-8-22-23(13-19)37-17-36-22/h3-8,13,16,18H,9-12,14-15,17,28H2,1-2H3,(H,29,30,31)
• InChIKey: BTARYBHVNZXLQU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?

The IUPAC name of 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate (CID 19149556) is 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?

The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1.

What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?

The InChIKey is BTARYBHVNZXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18(2)15-35-27(34)20-4-6-21(7-5-20)31-25-24(28)26(30-16-29-25)33-11-9-32(10-12-33)14-19-3-8-22-23(13-19)37-17-36-22/h3-8,13,16,18H,9-12,14-15,17,28H2,1-2H3,(H,29,30,31).

What are the key properties of 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?

2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 504.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).