(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide

C20H25N5O6 — CID 26211770

IUPAC(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-10-31-3)16(26)8-7-14-5-4-6-15(11-14)25(29)30/h4-8,11,13H,9-10,12,21H2,1-3H3,(H,22,27,28)/b8-7+
InChIKeyWBDNIJNJBRSSOO-BQYQJAHWSA-N
MW431.45 g/mol
LogP1.38
Rot. Bonds9

About (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26211770) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26211770
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-10-31-3)16(26)8-7-14-5-4-6-15(11-14)25(29)30/h4-8,11,13H,9-10,12,21H2,1-3H3,(H,22,27,28)/b8-7+
InChIKeyWBDNIJNJBRSSOO-BQYQJAHWSA-N
XLogP1.38
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 26181942
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
CID 31492505
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024707
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26120716
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 86912912
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 8840036

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide (CID 26211770) is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide is COCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is WBDNIJNJBRSSOO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-10-31-3)16(26)8-7-14-5-4-6-15(11-14)25(29)30/h4-8,11,13H,9-10,12,21H2,1-3H3,(H,22,27,28)/b8-7+.
What are the key properties of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 431.45 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).