(2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C20H30F2N4O3 — CID 159245003

About (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 159245003) has the molecular formula C20H30F2N4O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• PubChem CID: 159245003
• Molecular Formula: C20H30F2N4O3
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.23
• IUPAC Name: (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• SMILES: CCCCc1nc(CF)nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
• InChI: InChI=1S/C20H30F2N4O3/c1-2-3-8-16-19(22)17(25-18(10-21)24-16)11-23-20(28)15(12-26(29)13-27)9-14-6-4-5-7-14/h13-15,29H,2-12H2,1H3,(H,23,28)/t15-/m1/s1
• InChIKey: KUOMDXNLCFPIRK-OAHLLOKOSA-N
• XLogP: 3.09
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The IUPAC name of (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 159245003) is (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

What is the SMILES notation for (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The canonical SMILES for (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CCCCc1nc(CF)nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F.

What is the InChIKey of (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The InChIKey is KUOMDXNLCFPIRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30F2N4O3/c1-2-3-8-16-19(22)17(25-18(10-21)24-16)11-23-20(28)15(12-26(29)13-27)9-14-6-4-5-7-14/h13-15,29H,2-12H2,1H3,(H,23,28)/t15-/m1/s1.

What are the key properties of (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

(2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 412.48 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 159245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).