N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide

C33H36ClFN4O5 — CID 155379299

About N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide (PubChem CID 155379299) has the molecular formula C33H36ClFN4O5 and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
• PubChem CID: 155379299
• Molecular Formula: C33H36ClFN4O5
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.24
• IUPAC Name: N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4=CN(C)C(O)N(C)C4=O)c3C)c2Cl)cc(F)c1CNC1CCOCC1
• InChI: InChI=1S/C33H36ClFN4O5/c1-19-22(7-6-10-28(19)37-31(40)26-18-38(2)33(42)39(3)32(26)41)24-9-5-8-23(30(24)34)20-15-27(35)25(29(16-20)43-4)17-36-21-11-13-44-14-12-21/h5-10,15-16,18,21,33,36,42H,11-14,17H2,1-4H3,(H,37,40)
• InChIKey: GUSYXLRWHSWORU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide (CID 155379299) is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4=CN(C)C(O)N(C)C4=O)c3C)c2Cl)cc(F)c1CNC1CCOCC1.

What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide?

The InChIKey is GUSYXLRWHSWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O5/c1-19-22(7-6-10-28(19)37-31(40)26-18-38(2)33(42)39(3)32(26)41)24-9-5-8-23(30(24)34)20-15-27(35)25(29(16-20)43-4)17-36-21-11-13-44-14-12-21/h5-10,15-16,18,21,33,36,42H,11-14,17H2,1-4H3,(H,37,40).

What are the key properties of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide?

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155379299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).