4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

C20H25FN6O3 — CID 134451286

About 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (PubChem CID 134451286) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
• PubChem CID: 134451286
• Molecular Formula: C20H25FN6O3
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.20
• IUPAC Name: 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
• SMILES: C/N=C(\c1ccc(CN)c(F)c1)c1ncn(CC2(O)CCN(C=O)CC2)c(=O)c1N
• InChI: InChI=1S/C20H25FN6O3/c1-24-17(13-2-3-14(9-22)15(21)8-13)18-16(23)19(29)27(11-25-18)10-20(30)4-6-26(12-28)7-5-20/h2-3,8,11-12,30H,4-7,9-10,22-23H2,1H3/b24-17+
• InChIKey: GZMXOKDCFALSES-JJIBRWJFSA-N
• XLogP: -0.13
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?

The IUPAC name of 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (CID 134451286) is 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.

What is the SMILES notation for 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?

The canonical SMILES for 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is C/N=C(\c1ccc(CN)c(F)c1)c1ncn(CC2(O)CCN(C=O)CC2)c(=O)c1N.

What is the InChIKey of 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?

The InChIKey is GZMXOKDCFALSES-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-24-17(13-2-3-14(9-22)15(21)8-13)18-16(23)19(29)27(11-25-18)10-20(30)4-6-26(12-28)7-5-20/h2-3,8,11-12,30H,4-7,9-10,22-23H2,1H3/b24-17+.

What are the key properties of 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?

4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde has a molecular weight of 416.46 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is sourced from PubChem (CID 134451286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).