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

C24H33N3O6 — CID 22613726

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

methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22613726) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 22613726
• Molecular Formula: C24H33N3O6
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.24
• IUPAC Name: methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-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
• InChI: InChI=1S/C24H33N3O6/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/h10-13,18H,8-9,14H2,1-7H3,(H,25,30)
• InChIKey: NDWNLMGHXMQOOS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22613726) is methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

The canonical SMILES for methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-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.

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

The InChIKey is NDWNLMGHXMQOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/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/h10-13,18H,8-9,14H2,1-7H3,(H,25,30).

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

methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 459.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).