[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate

C16H25N3O6 — CID 11653299

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate
SMILESCC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O6/c1-11(20)24-10-12(9-17-15(23)25-16(2,3)4)5-7-19-8-6-13(21)18-14(19)22/h6,8,12H,5,7,9-10H2,1-4H3,(H,17,23)(H,18,21,22)
InChIKeyQUMQYAJNFPUUPE-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.63
Rot. Bonds7

About [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate

[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate (PubChem CID 11653299) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate
PubChem CID11653299
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate
SMILESCC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O6/c1-11(20)24-10-12(9-17-15(23)25-16(2,3)4)5-7-19-8-6-13(21)18-14(19)22/h6,8,12H,5,7,9-10H2,1-4H3,(H,17,23)(H,18,21,22)
InChIKeyQUMQYAJNFPUUPE-UHFFFAOYSA-N
XLogP0.63
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate (CID 11653299) is [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate is CC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate?
The InChIKey is QUMQYAJNFPUUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-11(20)24-10-12(9-17-15(23)25-16(2,3)4)5-7-19-8-6-13(21)18-14(19)22/h6,8,12H,5,7,9-10H2,1-4H3,(H,17,23)(H,18,21,22).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate?
[4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate has a molecular weight of 355.39 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl] acetate is sourced from PubChem (CID 11653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).