1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C48H66I2N6O12 — CID 161236444

About 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 161236444) has the molecular formula C48H66I2N6O12 and a molecular weight of 1172.89 g/mol. Its IUPAC name is 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 161236444
• Molecular Formula: C48H66I2N6O12
• Molecular Weight: 1172.89 g/mol
• Exact Mass: 1172.28
• IUPAC Name: 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCn1c(C)c(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)c(=O)n(CC)c1=O.CCn1c(C)c(I)c(=O)n(CC)c1=O.COC(=O)C(Cc1ccc(I)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33N3O6.C15H20INO4.C9H13IN2O2/c1-8-26-15(3)19(20(28)27(9-2)23(26)31)17-12-10-16(11-13-17)14-18(21(29)32-7)25-22(30)33-24(4,5)6;1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10;1-4-11-6(3)7(10)8(13)12(5-2)9(11)14/h10-13,18H,8-9,14H2,1-7H3,(H,25,30);5-8,12H,9H2,1-4H3,(H,17,19);4-5H2,1-3H3
• InChIKey: UZKWUNHAQQSEQG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 217.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.89
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 161236444) is 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCn1c(C)c(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)c(=O)n(CC)c1=O.CCn1c(C)c(I)c(=O)n(CC)c1=O.COC(=O)C(Cc1ccc(I)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is UZKWUNHAQQSEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6.C15H20INO4.C9H13IN2O2/c1-8-26-15(3)19(20(28)27(9-2)23(26)31)17-12-10-16(11-13-17)14-18(21(29)32-7)25-22(30)33-24(4,5)6;1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10;1-4-11-6(3)7(10)8(13)12(5-2)9(11)14/h10-13,18H,8-9,14H2,1-7H3,(H,25,30);5-8,12H,9H2,1-4H3,(H,17,19);4-5H2,1-3H3.

What are the key properties of 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1172.89 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diethyl-5-iodo-6-methylpyrimidine-2,4-dione;methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 161236444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).