(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate

C20H17N3O6 — CID 9136770

IUPAC(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O6/c24-18-10-11-21(12-15-4-2-1-3-5-15)20(26)22(18)13-19(25)29-14-16-6-8-17(9-7-16)23(27)28/h1-11H,12-14H2
InChIKeySFOCITLKTSYAJI-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.71
Rot. Bonds7

About (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate

(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 9136770) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID9136770
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O6/c24-18-10-11-21(12-15-4-2-1-3-5-15)20(26)22(18)13-19(25)29-14-16-6-8-17(9-7-16)23(27)28/h1-11H,12-14H2
InChIKeySFOCITLKTSYAJI-UHFFFAOYSA-N
XLogP1.71
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 16565921
naphthalen-1-ylmethyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136842
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
[2-(2-methylanilino)-2-oxoethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136786
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136931
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9137000
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 112817041
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17498072

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate (CID 9136770) is (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is SFOCITLKTSYAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-18-10-11-21(12-15-4-2-1-3-5-15)20(26)22(18)13-19(25)29-14-16-6-8-17(9-7-16)23(27)28/h1-11H,12-14H2.
What are the key properties of (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate?
(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 395.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9136770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).