5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one

C28H32ClN7O3 — CID 123937562

About 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one

5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one (PubChem CID 123937562) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
• PubChem CID: 123937562
• Molecular Formula: C28H32ClN7O3
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.23
• IUPAC Name: 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
• SMILES: [H]/N=C1\C(=O)N(c2cc(Cl)cn(C)c2=O)C(c2ccc(C)cc2)C1/C(=N/c1cnc(N(C)C)nc1OC)C(C)C
• InChI: InChI=1S/C28H32ClN7O3/c1-15(2)23(32-19-13-31-28(34(4)5)33-25(19)39-7)21-22(30)27(38)36(20-12-18(29)14-35(6)26(20)37)24(21)17-10-8-16(3)9-11-17/h8-15,21,24,30H,1-7H3/b30-22-,32-23+
• InChIKey: POQLMIDLZGZVFU-FWNKCEJWSA-N
• XLogP: 4.36
• TPSA: 116.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one (CID 123937562) is 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one is [H]/N=C1\C(=O)N(c2cc(Cl)cn(C)c2=O)C(c2ccc(C)cc2)C1/C(=N/c1cnc(N(C)C)nc1OC)C(C)C.

What is the InChIKey of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?

The InChIKey is POQLMIDLZGZVFU-FWNKCEJWSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-15(2)23(32-19-13-31-28(34(4)5)33-25(19)39-7)21-22(30)27(38)36(20-12-18(29)14-35(6)26(20)37)24(21)17-10-8-16(3)9-11-17/h8-15,21,24,30H,1-7H3/b30-22-,32-23+.

What are the key properties of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?

5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one has a molecular weight of 550.06 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 123937562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).