6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine

C20H18ClF3N6O3 — CID 23495222

About 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine

6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23495222) has the molecular formula C20H18ClF3N6O3 and a molecular weight of 482.85 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23495222
• Molecular Formula: C20H18ClF3N6O3
• Molecular Weight: 482.85 g/mol
• Exact Mass: 482.11
• IUPAC Name: 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
• SMILES: CCCCOc1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C20H18ClF3N6O3/c1-2-3-8-33-14-6-4-13(5-7-14)28-18-16(30(31)32)19(27-11-26-18)29-17-15(21)9-12(10-25-17)20(22,23)24/h4-7,9-11H,2-3,8H2,1H3,(H2,25,26,27,28,29)
• InChIKey: FDDYWEDXOAQOBY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 115.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.85
LogP ≤ 5	6.12
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine (CID 23495222) is 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1.

What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The InChIKey is FDDYWEDXOAQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O3/c1-2-3-8-33-14-6-4-13(5-7-14)28-18-16(30(31)32)19(27-11-26-18)29-17-15(21)9-12(10-25-17)20(22,23)24/h4-7,9-11H,2-3,8H2,1H3,(H2,25,26,27,28,29).

What are the key properties of 6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 482.85 g/mol, XLogP of 6.12, 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).