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

C21H26Cl2N4O4 — CID 26181942

IUPAC(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26Cl2N4O4/c1-13(2)12-27-19(24)18(20(29)25-21(27)30)26(9-4-10-31-3)17(28)8-6-14-5-7-15(22)16(23)11-14/h5-8,11,13H,4,9-10,12,24H2,1-3H3,(H,25,29,30)/b8-6+
InChIKeyACNANLFQYBLVKS-SOFGYWHQSA-N
MW469.37 g/mol
LogP3.16
Rot. Bonds9

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

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 26181942) has the molecular formula C21H26Cl2N4O4 and a molecular weight of 469.37 g/mol. Its IUPAC name is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID26181942
Molecular FormulaC21H26Cl2N4O4
Molecular Weight469.37 g/mol
Exact Mass468.13
IUPAC Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26Cl2N4O4/c1-13(2)12-27-19(24)18(20(29)25-21(27)30)26(9-4-10-31-3)17(28)8-6-14-5-7-15(22)16(23)11-14/h5-8,11,13H,4,9-10,12,24H2,1-3H3,(H,25,29,30)/b8-6+
InChIKeyACNANLFQYBLVKS-SOFGYWHQSA-N
XLogP3.16
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)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-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199
(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-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 26211770
(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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-tert-butylphenoxy)-N-(3-methoxypropyl)acetamide
CID 26183852
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide (CID 26181942) is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide is COCCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)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]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is ACNANLFQYBLVKS-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H26Cl2N4O4/c1-13(2)12-27-19(24)18(20(29)25-21(27)30)26(9-4-10-31-3)17(28)8-6-14-5-7-15(22)16(23)11-14/h5-8,11,13H,4,9-10,12,24H2,1-3H3,(H,25,29,30)/b8-6+.
What are the key properties of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 469.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 26181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).