(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

C22H21N5O5 — CID 26176034

IUPAC(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O5/c1-2-25(18(28)13-12-16-10-6-7-11-17(16)27(31)32)19-20(23)26(22(30)24-21(19)29)14-15-8-4-3-5-9-15/h3-13H,2,14,23H2,1H3,(H,24,29,30)/b13-12+
InChIKeyUIMIXIAYTIHNSC-OUKQBFOZSA-N
MW435.44 g/mol
LogP2.14
Rot. Bonds7

About (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 26176034) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID26176034
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O5/c1-2-25(18(28)13-12-16-10-6-7-11-17(16)27(31)32)19-20(23)26(22(30)24-21(19)29)14-15-8-4-3-5-9-15/h3-13H,2,14,23H2,1H3,(H,24,29,30)/b13-12+
InChIKeyUIMIXIAYTIHNSC-OUKQBFOZSA-N
XLogP2.14
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 8801167
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
CID 43000040
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
CID 42995892
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
CID 30252338
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673417
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 16963220
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
CID 4816311
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646790
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide
CID 46514557

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (CID 26176034) is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is CCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is UIMIXIAYTIHNSC-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-2-25(18(28)13-12-16-10-6-7-11-17(16)27(31)32)19-20(23)26(22(30)24-21(19)29)14-15-8-4-3-5-9-15/h3-13H,2,14,23H2,1H3,(H,24,29,30)/b13-12+.
What are the key properties of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 435.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26176034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).