N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

C33H35FN5O5+ — CID 164514899

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (PubChem CID 164514899) has the molecular formula C33H35FN5O5+ and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
• PubChem CID: 164514899
• Molecular Formula: C33H35FN5O5+
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.26
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4C=[N+](C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
• InChI: InChI=1S/C33H34FN5O5/c1-18-22(20-12-27(34)25(29(13-20)44-5)16-35-21-14-30(40)36-15-21)8-6-9-23(18)24-10-7-11-28(19(24)2)37-31(41)26-17-38(3)33(43)39(4)32(26)42/h6-13,17,21,26,35H,14-16H2,1-5H3,(H-,36,37,40,41)/p+1/t21-,26?/m0/s1
• InChIKey: CAVCECJYGDJFGL-GVNKFJBHSA-O
• XLogP: 3.62
• TPSA: 119.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (CID 164514899) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4C=[N+](C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?

The InChIKey is CAVCECJYGDJFGL-GVNKFJBHSA-O. The full InChI is InChI=1S/C33H34FN5O5/c1-18-22(20-12-27(34)25(29(13-20)44-5)16-35-21-14-30(40)36-15-21)8-6-9-23(18)24-10-7-11-28(19(24)2)37-31(41)26-17-38(3)33(43)39(4)32(26)42/h6-13,17,21,26,35H,14-16H2,1-5H3,(H-,36,37,40,41)/p+1/t21-,26?/m0/s1.

What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is sourced from PubChem (CID 164514899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).