N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine

C23H25FN4O — CID 54139397

About N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine

N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 54139397) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine
• PubChem CID: 54139397
• Molecular Formula: C23H25FN4O
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.20
• IUPAC Name: N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine
• SMILES: Fc1ccc2c(c1)CC[C@H](CN(CCNc1ncccn1)Cc1ccccc1)O2
• InChI: InChI=1S/C23H25FN4O/c24-20-8-10-22-19(15-20)7-9-21(29-22)17-28(16-18-5-2-1-3-6-18)14-13-27-23-25-11-4-12-26-23/h1-6,8,10-12,15,21H,7,9,13-14,16-17H2,(H,25,26,27)/t21-/m1/s1
• InChIKey: OAAHJDGWHAAGQL-OAQYLSRUSA-N
• XLogP: 3.92
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine?

The IUPAC name of N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine (CID 54139397) is N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine.

What is the SMILES notation for N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine?

The canonical SMILES for N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine is Fc1ccc2c(c1)CC[C@H](CN(CCNc1ncccn1)Cc1ccccc1)O2.

What is the InChIKey of N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine?

The InChIKey is OAAHJDGWHAAGQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-20-8-10-22-19(15-20)7-9-21(29-22)17-28(16-18-5-2-1-3-6-18)14-13-27-23-25-11-4-12-26-23/h1-6,8,10-12,15,21H,7,9,13-14,16-17H2,(H,25,26,27)/t21-/m1/s1.

What are the key properties of N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine?

N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 392.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-N'-[[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-N-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 54139397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).