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

C21H30F2N4O3 — CID 159905428

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

(2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 159905428) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• PubChem CID: 159905428
• Molecular Formula: C21H30F2N4O3
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.23
• IUPAC Name: (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(CF)nc(CC2CCC2)c1F
• InChI: InChI=1S/C21H30F2N4O3/c22-10-19-25-17(9-15-6-3-7-15)20(23)18(26-19)11-24-21(29)16(12-27(30)13-28)8-14-4-1-2-5-14/h13-16,30H,1-12H2,(H,24,29)/t16-/m1/s1
• InChIKey: NWMYLTCLWVPEBM-MRXNPFEDSA-N
• XLogP: 3.09
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
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-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The IUPAC name of (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 159905428) is (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

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

The canonical SMILES for (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(CF)nc(CC2CCC2)c1F.

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

The InChIKey is NWMYLTCLWVPEBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c22-10-19-25-17(9-15-6-3-7-15)20(23)18(26-19)11-24-21(29)16(12-27(30)13-28)8-14-4-1-2-5-14/h13-16,30H,1-12H2,(H,24,29)/t16-/m1/s1.

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

(2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 424.49 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 159905428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).