N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine

C24H26ClN5O3Si — CID 177316186

About N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine

N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 177316186) has the molecular formula C24H26ClN5O3Si and a molecular weight of 496.04 g/mol. Its IUPAC name is N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine
• PubChem CID: 177316186
• Molecular Formula: C24H26ClN5O3Si
• Molecular Weight: 496.04 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine
• SMILES: CC(C)(C)[Si](C)(C)OCc1ccc(Nc2nc(Cl)ncc2C#Cc2cccnc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H26ClN5O3Si/c1-24(2,3)34(4,5)33-16-17-8-12-20(13-9-17)28-21-19(15-27-23(25)29-21)11-10-18-7-6-14-26-22(18)30(31)32/h6-9,12-15H,16H2,1-5H3,(H,27,28,29)
• InChIKey: WVMLAJYASIHCTP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine?

The IUPAC name of N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 177316186) is N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine.

What is the SMILES notation for N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine?

The canonical SMILES for N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine is CC(C)(C)[Si](C)(C)OCc1ccc(Nc2nc(Cl)ncc2C#Cc2cccnc2[N+](=O)[O-])cc1.

What is the InChIKey of N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine?

The InChIKey is WVMLAJYASIHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3Si/c1-24(2,3)34(4,5)33-16-17-8-12-20(13-9-17)28-21-19(15-27-23(25)29-21)11-10-18-7-6-14-26-22(18)30(31)32/h6-9,12-15H,16H2,1-5H3,(H,27,28,29).

What are the key properties of N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine?

N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 496.04 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 177316186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).