N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H24ClFN6O3 — CID 146245127

About N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 146245127) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 146245127
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: C=Nc1c(Cl)ncnc1N(C)Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
• InChI: InChI=1S/C25H24ClFN6O3/c1-15(34)29-11-19-13-33(25(35)36-19)18-8-9-20(21(27)10-18)17-6-4-16(5-7-17)12-32(3)24-22(28-2)23(26)30-14-31-24/h4-10,14,19H,2,11-13H2,1,3H3,(H,29,34)/t19-/m0/s1
• InChIKey: XMYMDTYJJKOVKD-IBGZPJMESA-N
• XLogP: 4.37
• TPSA: 100.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 146245127) is N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C=Nc1c(Cl)ncnc1N(C)Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is XMYMDTYJJKOVKD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-15(34)29-11-19-13-33(25(35)36-19)18-8-9-20(21(27)10-18)17-6-4-16(5-7-17)12-32(3)24-22(28-2)23(26)30-14-31-24/h4-10,14,19H,2,11-13H2,1,3H3,(H,29,34)/t19-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 510.96 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 146245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).