[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H25N5O8 — CID 16959034

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959034) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
• PubChem CID: 16959034
• Molecular Formula: C21H25N5O8
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
• SMILES: CCCn1c(N)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(C)c1=O
• InChI: InChI=1S/C21H25N5O8/c1-3-6-25-18(22)17(19(28)23(2)21(25)30)16(27)12-34-20(29)14-11-13(26(31)32)4-5-15(14)24-7-9-33-10-8-24/h4-5,11H,3,6-10,12,22H2,1-2H3
• InChIKey: UMPLYYNBCAASJU-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 169.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959034) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CCCn1c(N)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The InChIKey is UMPLYYNBCAASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8/c1-3-6-25-18(22)17(19(28)23(2)21(25)30)16(27)12-34-20(29)14-11-13(26(31)32)4-5-15(14)24-7-9-33-10-8-24/h4-5,11H,3,6-10,12,22H2,1-2H3.

What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 475.46 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).