4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C21H23ClN8O2 — CID 42645269

About 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine

4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 42645269) has the molecular formula C21H23ClN8O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 42645269
• Molecular Formula: C21H23ClN8O2
• Molecular Weight: 454.92 g/mol
• Exact Mass: 454.16
• IUPAC Name: 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: Cc1nc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C21H23ClN8O2/c1-13-24-17(11-18(25-13)30-9-7-29(2)8-10-30)28-21-23-6-5-16(27-21)26-19-14(22)3-4-15-20(19)32-12-31-15/h3-6,11H,7-10,12H2,1-2H3,(H2,23,24,25,26,27,28)
• InChIKey: XCOUGIDMWLYQNY-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.92
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 42645269) is 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1nc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCN(C)CC2)n1.

What is the InChIKey of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is XCOUGIDMWLYQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2/c1-13-24-17(11-18(25-13)30-9-7-29(2)8-10-30)28-21-23-6-5-16(27-21)26-19-14(22)3-4-15-20(19)32-12-31-15/h3-6,11H,7-10,12H2,1-2H3,(H2,23,24,25,26,27,28).

What are the key properties of 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 454.92 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 42645269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).