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

C30H31Cl2FN4O4 — CID 155379593

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

N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide (PubChem CID 155379593) has the molecular formula C30H31Cl2FN4O4 and a molecular weight of 601.51 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
• PubChem CID: 155379593
• Molecular Formula: C30H31Cl2FN4O4
• Molecular Weight: 601.51 g/mol
• Exact Mass: 600.17
• IUPAC Name: N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-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)c3Cl)c2Cl)cc(F)c1CNC(C)C
• InChI: InChI=1S/C30H31Cl2FN4O4/c1-16(2)34-14-21-23(33)12-17(13-25(21)41-5)18-8-6-9-19(26(18)31)20-10-7-11-24(27(20)32)35-28(38)22-15-36(3)30(40)37(4)29(22)39/h6-13,15-16,30,34,40H,14H2,1-5H3,(H,35,38)
• InChIKey: AIAGNXVSWDWJTK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide (CID 155379593) is N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-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)c3Cl)c2Cl)cc(F)c1CNC(C)C.

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

The InChIKey is AIAGNXVSWDWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O4/c1-16(2)34-14-21-23(33)12-17(13-25(21)41-5)18-8-6-9-19(26(18)31)20-10-7-11-24(27(20)32)35-28(38)22-15-36(3)30(40)37(4)29(22)39/h6-13,15-16,30,34,40H,14H2,1-5H3,(H,35,38).

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

N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide has a molecular weight of 601.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155379593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).