N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

C26H30N8O3 — CID 155549553

About N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155549553) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 155549553
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: NC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
• InChI: InChI=1S/C26H30N8O3/c27-24(35)21-3-1-2-4-22(21)30-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)29-19-5-7-20(8-6-19)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,30,36)(H,28,29,31)
• InChIKey: JPHZOTCOKLUTEG-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 155549553) is N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is NC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.

What is the InChIKey of N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is JPHZOTCOKLUTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c27-24(35)21-3-1-2-4-22(21)30-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)29-19-5-7-20(8-6-19)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,30,36)(H,28,29,31).

What are the key properties of N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?

N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155549553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).