(E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C27H26FN5O6 — CID 22274052

About (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 22274052) has the molecular formula C27H26FN5O6 and a molecular weight of 535.53 g/mol. Its IUPAC name is (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
• PubChem CID: 22274052
• Molecular Formula: C27H26FN5O6
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
• SMILES: CC(=O)NCC1CN(c2ccc(-c3ccc(CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H26FN5O6/c1-15-21(25(36)32-26(37)31-15)9-10-24(35)30-12-17-3-5-18(6-4-17)22-8-7-19(11-23(22)28)33-14-20(39-27(33)38)13-29-16(2)34/h3-11,20H,12-14H2,1-2H3,(H,29,34)(H,30,35)(H2,31,32,36,37)/b10-9+
• InChIKey: FPQWTZFXYUIJHS-MDZDMXLPSA-N
• XLogP: 1.97
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 22274052) is (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is CC(=O)NCC1CN(c2ccc(-c3ccc(CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?

The InChIKey is FPQWTZFXYUIJHS-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H26FN5O6/c1-15-21(25(36)32-26(37)31-15)9-10-24(35)30-12-17-3-5-18(6-4-17)22-8-7-19(11-23(22)28)33-14-20(39-27(33)38)13-29-16(2)34/h3-11,20H,12-14H2,1-2H3,(H,29,34)(H,30,35)(H2,31,32,36,37)/b10-9+.

What are the key properties of (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?

(E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 535.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 22274052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).