4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C25H34N8O5 — CID 12004395

About 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 12004395) has the molecular formula C25H34N8O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 12004395
• Molecular Formula: C25H34N8O5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCC(=O)N3CCOCC3)CC2)cc1
• InChI: InChI=1S/C25H34N8O5/c1-18(2)38-20-5-3-19(4-6-20)30-25(35)33-9-7-32(8-10-33)24-21(23(26)27-17-28-24)15-29-37-16-22(34)31-11-13-36-14-12-31/h3-6,15,17-18H,7-14,16H2,1-2H3,(H,30,35)(H2,26,27,28)/b29-15+
• InChIKey: YSBIIYLURIFYDH-WKULSOCRSA-N
• XLogP: 1.41
• TPSA: 147.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 12004395) is 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCC(=O)N3CCOCC3)CC2)cc1.

What is the InChIKey of 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is YSBIIYLURIFYDH-WKULSOCRSA-N. The full InChI is InChI=1S/C25H34N8O5/c1-18(2)38-20-5-3-19(4-6-20)30-25(35)33-9-7-32(8-10-33)24-21(23(26)27-17-28-24)15-29-37-16-22(34)31-11-13-36-14-12-31/h3-6,15,17-18H,7-14,16H2,1-2H3,(H,30,35)(H2,26,27,28)/b29-15+.

What are the key properties of 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[(E)-(2-morpholin-4-yl-2-oxoethoxy)iminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).