6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione

C20H19N5O6 — CID 16797105

IUPAC6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)COc2cccnc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N5O6/c1-2-23-19(27)16(14(26)12-31-15-9-6-10-22-18(15)25(29)30)17(21)24(20(23)28)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3
InChIKeyYZGZKDVKVXDXSR-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.23
Rot. Bonds8

About 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione (PubChem CID 16797105) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione
PubChem CID16797105
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)COc2cccnc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N5O6/c1-2-23-19(27)16(14(26)12-31-15-9-6-10-22-18(15)25(29)30)17(21)24(20(23)28)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3
InChIKeyYZGZKDVKVXDXSR-UHFFFAOYSA-N
XLogP1.23
TPSA152.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione (CID 16797105) is 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)COc2cccnc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione?
The InChIKey is YZGZKDVKVXDXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-2-23-19(27)16(14(26)12-31-15-9-6-10-22-18(15)25(29)30)17(21)24(20(23)28)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione has a molecular weight of 425.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-ethyl-5-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 16797105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).