1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C24H25BrN6O2 — CID 122324311

About 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122324311) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122324311
• Molecular Formula: C24H25BrN6O2
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.12
• IUPAC Name: 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCNc1cc(Nc2ccc(NC(=O)C3CC(=O)N(c4cccc(Br)c4)C3)cc2)nc(C)n1
• InChI: InChI=1S/C24H25BrN6O2/c1-3-26-21-13-22(28-15(2)27-21)29-18-7-9-19(10-8-18)30-24(33)16-11-23(32)31(14-16)20-6-4-5-17(25)12-20/h4-10,12-13,16H,3,11,14H2,1-2H3,(H,30,33)(H2,26,27,28,29)
• InChIKey: TXEXVIWQOAPBFI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122324311) is 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is CCNc1cc(Nc2ccc(NC(=O)C3CC(=O)N(c4cccc(Br)c4)C3)cc2)nc(C)n1.

What is the InChIKey of 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is TXEXVIWQOAPBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c1-3-26-21-13-22(28-15(2)27-21)29-18-7-9-19(10-8-18)30-24(33)16-11-23(32)31(14-16)20-6-4-5-17(25)12-20/h4-10,12-13,16H,3,11,14H2,1-2H3,(H,30,33)(H2,26,27,28,29).

What are the key properties of 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122324311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).