6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C19H19ClN6O3 — CID 23495103

About 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23495103) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23495103
• Molecular Formula: C19H19ClN6O3
• Molecular Weight: 414.85 g/mol
• Exact Mass: 414.12
• IUPAC Name: 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
• SMILES: CCCCOc1ccc(Nc2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C19H19ClN6O3/c1-2-3-10-29-15-7-5-14(6-8-15)24-18-17(26(27)28)19(23-12-22-18)25-16-9-4-13(20)11-21-16/h4-9,11-12H,2-3,10H2,1H3,(H2,21,22,23,24,25)
• InChIKey: XUMNFUQTNKDCAW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 115.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.85
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 23495103) is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])cc1.

What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?

The InChIKey is XUMNFUQTNKDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-2-3-10-29-15-7-5-14(6-8-15)24-18-17(26(27)28)19(23-12-22-18)25-16-9-4-13(20)11-21-16/h4-9,11-12H,2-3,10H2,1H3,(H2,21,22,23,24,25).

What are the key properties of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 414.85 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).