4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide

C21H30N8O3 — CID 70952856

About 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide

4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 70952856) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 70952856
• Molecular Formula: C21H30N8O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.24
• IUPAC Name: 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC(=O)NCCNc1ccc(Nc2nc(N[C@H](CC(C)C)C(N)=O)ncc2C(N)=O)cc1
• InChI: InChI=1S/C21H30N8O3/c1-12(2)10-17(19(23)32)28-21-26-11-16(18(22)31)20(29-21)27-15-6-4-14(5-7-15)25-9-8-24-13(3)30/h4-7,11-12,17,25H,8-10H2,1-3H3,(H2,22,31)(H2,23,32)(H,24,30)(H2,26,27,28,29)/t17-/m1/s1
• InChIKey: AGIXQZDOOZVETF-QGZVFWFLSA-N
• XLogP: 1.18
• TPSA: 177.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide (CID 70952856) is 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide is CC(=O)NCCNc1ccc(Nc2nc(N[C@H](CC(C)C)C(N)=O)ncc2C(N)=O)cc1.

What is the InChIKey of 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is AGIXQZDOOZVETF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N8O3/c1-12(2)10-17(19(23)32)28-21-26-11-16(18(22)31)20(29-21)27-15-6-4-14(5-7-15)25-9-8-24-13(3)30/h4-7,11-12,17,25H,8-10H2,1-3H3,(H2,22,31)(H2,23,32)(H,24,30)(H2,26,27,28,29)/t17-/m1/s1.

What are the key properties of 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide?

4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 1.18, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 70952856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).