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

C26H29BrN6O2 — CID 122296825

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

1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122296825) has the molecular formula C26H29BrN6O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122296825
• Molecular Formula: C26H29BrN6O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.15
• IUPAC Name: 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCN(CC)c1cc(Nc2ccc(NC(=O)C3CC(=O)N(c4cccc(Br)c4)C3)cc2)nc(C)n1
• InChI: InChI=1S/C26H29BrN6O2/c1-4-32(5-2)24-15-23(28-17(3)29-24)30-20-9-11-21(12-10-20)31-26(35)18-13-25(34)33(16-18)22-8-6-7-19(27)14-22/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,31,35)(H,28,29,30)
• InChIKey: DJLSNDZLTRWTQQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122296825) is 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is CCN(CC)c1cc(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-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is DJLSNDZLTRWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O2/c1-4-32(5-2)24-15-23(28-17(3)29-24)30-20-9-11-21(12-10-20)31-26(35)18-13-25(34)33(16-18)22-8-6-7-19(27)14-22/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,31,35)(H,28,29,30).

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

1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 537.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).