3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide

C19H26FN5O2 — CID 20800435

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 20800435) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 20800435
• Molecular Formula: C19H26FN5O2
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.21
• IUPAC Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(F)cc(N(C)CC(C)(C)C)n2)c1
• InChI: InChI=1S/C19H26FN5O2/c1-12-7-8-13(17(26)24-27-6)9-14(12)21-18-22-15(20)10-16(23-18)25(5)11-19(2,3)4/h7-10H,11H2,1-6H3,(H,24,26)(H,21,22,23)
• InChIKey: ZFHAWCVIFRZVFY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 20800435) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(F)cc(N(C)CC(C)(C)C)n2)c1.

What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is ZFHAWCVIFRZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-12-7-8-13(17(26)24-27-6)9-14(12)21-18-22-15(20)10-16(23-18)25(5)11-19(2,3)4/h7-10H,11H2,1-6H3,(H,24,26)(H,21,22,23).

What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 375.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 20800435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).