4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C25H39FN6O2 — CID 137136285

About 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 137136285) has the molecular formula C25H39FN6O2 and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• PubChem CID: 137136285
• Molecular Formula: C25H39FN6O2
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.31
• IUPAC Name: 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• SMILES: COCCNC1CCC(Nc2cc(C3=NCC/C(=N\CC4(C)CCOCC4)N3)c(F)cn2)CC1
• InChI: InChI=1S/C25H39FN6O2/c1-25(8-12-34-13-9-25)17-30-22-7-10-28-24(32-22)20-15-23(29-16-21(20)26)31-19-5-3-18(4-6-19)27-11-14-33-2/h15-16,18-19,27H,3-14,17H2,1-2H3,(H,29,31)(H,28,30,32)
• InChIKey: HSUPNBYAOLYXEQ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 92.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 137136285) is 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(C3=NCC/C(=N\CC4(C)CCOCC4)N3)c(F)cn2)CC1.

What is the InChIKey of 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The InChIKey is HSUPNBYAOLYXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN6O2/c1-25(8-12-34-13-9-25)17-30-22-7-10-28-24(32-22)20-15-23(29-16-21(20)26)31-19-5-3-18(4-6-19)27-11-14-33-2/h15-16,18-19,27H,3-14,17H2,1-2H3,(H,29,31)(H,28,30,32).

What are the key properties of 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 474.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 137136285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).