4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide

C28H44N8O3 — CID 154651844

About 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide (PubChem CID 154651844) has the molecular formula C28H44N8O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide.

Molecular Properties

• Compound Name: 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide
• PubChem CID: 154651844
• Molecular Formula: C28H44N8O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.35
• IUPAC Name: 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide
• SMILES: CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CN4CCC(C(C)(C)N)CC4)cc3)c(=O)n2)CC1.NC=O
• InChI: InChI=1S/C27H41N7O2.CH3NO/c1-26(2,28)21-9-12-31(13-10-21)19-20-5-7-22(8-6-20)34-14-11-23(30-25(34)36)32-15-17-33(18-16-32)24(35)27(3,4)29;2-1-3/h5-8,11,14,21H,9-10,12-13,15-19,28-29H2,1-4H3;1H,(H2,2,3)
• InChIKey: YREYVUXGROBMBZ-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide?

The IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide (CID 154651844) is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide.

What is the SMILES notation for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide?

The canonical SMILES for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide is CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CN4CCC(C(C)(C)N)CC4)cc3)c(=O)n2)CC1.NC=O.

What is the InChIKey of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide?

The InChIKey is YREYVUXGROBMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O2.CH3NO/c1-26(2,28)21-9-12-31(13-10-21)19-20-5-7-22(8-6-20)34-14-11-23(30-25(34)36)32-15-17-33(18-16-32)24(35)27(3,4)29;2-1-3/h5-8,11,14,21H,9-10,12-13,15-19,28-29H2,1-4H3;1H,(H2,2,3).

What are the key properties of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide?

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide has a molecular weight of 540.71 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide is sourced from PubChem (CID 154651844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).