6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine

C26H30N6O6 — CID 3865789

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 3865789) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
• PubChem CID: 3865789
• Molecular Formula: C26H30N6O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
• SMILES: COc1cccc(CCNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])c1OC
• InChI: InChI=1S/C26H30N6O6/c1-35-21-5-3-4-19(24(21)36-2)8-9-27-25-23(32(33)34)26(29-16-28-25)31-12-10-30(11-13-31)15-18-6-7-20-22(14-18)38-17-37-20/h3-7,14,16H,8-13,15,17H2,1-2H3,(H,27,28,29)
• InChIKey: LCGHMLHHSCDFRL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine (CID 3865789) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine is COc1cccc(CCNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])c1OC.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?

The InChIKey is LCGHMLHHSCDFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-35-21-5-3-4-19(24(21)36-2)8-9-27-25-23(32(33)34)26(29-16-28-25)31-12-10-30(11-13-31)15-18-6-7-20-22(14-18)38-17-37-20/h3-7,14,16H,8-13,15,17H2,1-2H3,(H,27,28,29).

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 522.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3865789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).