[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate

C48H68N6O16 — CID 172580515

About [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate (PubChem CID 172580515) has the molecular formula C48H68N6O16 and a molecular weight of 985.10 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate
• PubChem CID: 172580515
• Molecular Formula: C48H68N6O16
• Molecular Weight: 985.10 g/mol
• Exact Mass: 984.47
• IUPAC Name: [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate
• SMILES: CC1(C(=O)OCC2CCC(n3ccc(=O)[nH]c3=O)O2)CCCCC1.COC(CCn1ccc(=O)[nH]c1=O)COC(=O)C1(C)CCCO1.O=C(OCC1CCC(n2ccc(=O)[nH]c2=O)O1)C1CCCCC1
• InChI: InChI=1S/C17H24N2O5.C16H22N2O5.C15H22N2O6/c1-17(8-3-2-4-9-17)15(21)23-11-12-5-6-14(24-12)19-10-7-13(20)18-16(19)22;19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11;1-15(6-3-9-23-15)13(19)22-10-11(21-2)4-7-17-8-5-12(18)16-14(17)20/h7,10,12,14H,2-6,8-9,11H2,1H3,(H,18,20,22);8-9,11-12,14H,1-7,10H2,(H,17,19,21);5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,18,20)
• InChIKey: QMCSTWRHXRXGHK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 280.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.10
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate?

The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate (CID 172580515) is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate?

The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate is CC1(C(=O)OCC2CCC(n3ccc(=O)[nH]c3=O)O2)CCCCC1.COC(CCn1ccc(=O)[nH]c1=O)COC(=O)C1(C)CCCO1.O=C(OCC1CCC(n2ccc(=O)[nH]c2=O)O1)C1CCCCC1.

What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate?

The InChIKey is QMCSTWRHXRXGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5.C16H22N2O5.C15H22N2O6/c1-17(8-3-2-4-9-17)15(21)23-11-12-5-6-14(24-12)19-10-7-13(20)18-16(19)22;19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11;1-15(6-3-9-23-15)13(19)22-10-11(21-2)4-7-17-8-5-12(18)16-14(17)20/h7,10,12,14H,2-6,8-9,11H2,1H3,(H,18,20,22);8-9,11-12,14H,1-7,10H2,(H,17,19,21);5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,18,20).

What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate?

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate has a molecular weight of 985.10 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 172580515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).