propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate

C20H26N4O6 — CID 13009254

IUPACpropan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(Cn1ccc(=O)n(Cc2ccccc2)c1=O)C(=O)OC(C)C
InChIInChI=1S/C20H26N4O6/c1-14(2)29-18(26)21-24(20(28)30-15(3)4)13-22-11-10-17(25)23(19(22)27)12-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,21,26)
InChIKeyLWUBEJAJMWICNE-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.91
Rot. Bonds6

About propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 13009254) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID13009254
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Namepropan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(Cn1ccc(=O)n(Cc2ccccc2)c1=O)C(=O)OC(C)C
InChIInChI=1S/C20H26N4O6/c1-14(2)29-18(26)21-24(20(28)30-15(3)4)13-22-11-10-17(25)23(19(22)27)12-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,21,26)
InChIKeyLWUBEJAJMWICNE-UHFFFAOYSA-N
XLogP1.91
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-(3-oxobutan-2-yl)pyrimidine-2,4-dione
CID 102056709
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9137000
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 10316701
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[2-(N-methylanilino)propyl]acetamide
CID 112826982
(2S)-2-[[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]-N-ethylpropanamide
CID 9470737
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136931
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 43033506
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 9369720
3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
CID 166190063
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 112795849
N-(3-amino-4-methylpentyl)-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 119659586
propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 13009254) is propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate is CC(C)OC(=O)NN(Cn1ccc(=O)n(Cc2ccccc2)c1=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is LWUBEJAJMWICNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-14(2)29-18(26)21-24(20(28)30-15(3)4)13-22-11-10-17(25)23(19(22)27)12-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,21,26).
What are the key properties of propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 418.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 13009254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).