N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide

C20H19N5O5 — CID 43000040

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N5O5/c1-2-23(19(27)14-9-6-10-15(11-14)25(29)30)16-17(21)24(20(28)22-18(16)26)12-13-7-4-3-5-8-13/h3-11H,2,12,21H2,1H3,(H,22,26,28)
InChIKeyKUJNIIUMHBPDPK-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.74
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide (PubChem CID 43000040) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
PubChem CID43000040
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N5O5/c1-2-23(19(27)14-9-6-10-15(11-14)25(29)30)16-17(21)24(20(28)22-18(16)26)12-13-7-4-3-5-8-13/h3-11H,2,12,21H2,1H3,(H,22,26,28)
InChIKeyKUJNIIUMHBPDPK-UHFFFAOYSA-N
XLogP1.74
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methoxybenzamide
CID 8801143
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 16963220
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
CID 4847794
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenoxybenzamide
CID 26175958
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3-nitroanilino)acetamide
CID 26416728
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
CID 4825510
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2,4-dimethylbenzamide
CID 26176038
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenoxybenzamide
CID 4825518
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide (CID 43000040) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide is CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide?
The InChIKey is KUJNIIUMHBPDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-2-23(19(27)14-9-6-10-15(11-14)25(29)30)16-17(21)24(20(28)22-18(16)26)12-13-7-4-3-5-8-13/h3-11H,2,12,21H2,1H3,(H,22,26,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide has a molecular weight of 409.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 43000040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).