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

C25H28N4O6 — CID 26120716

IUPAC(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c1-33-14-13-28(21(30)12-10-17-9-11-19(34-2)20(15-17)35-3)22-23(26)29(25(32)27-24(22)31)16-18-7-5-4-6-8-18/h4-12,15H,13-14,16,26H2,1-3H3,(H,27,31,32)/b12-10+
InChIKeyMSKDMIBQHJJMAS-ZRDIBKRKSA-N
MW480.52 g/mol
LogP1.88
Rot. Bonds10

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

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 26120716) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID26120716
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c1-33-14-13-28(21(30)12-10-17-9-11-19(34-2)20(15-17)35-3)22-23(26)29(25(32)27-24(22)31)16-18-7-5-4-6-8-18/h4-12,15H,13-14,16,26H2,1-3H3,(H,27,31,32)/b12-10+
InChIKeyMSKDMIBQHJJMAS-ZRDIBKRKSA-N
XLogP1.88
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(4-butoxy-3-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 55344818
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 34052379
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
CID 4816311
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,5-dimethylfuran-3-carboxamide
CID 26120873
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 26211770
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 26120716) is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is COCCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)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)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is MSKDMIBQHJJMAS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-33-14-13-28(21(30)12-10-17-9-11-19(34-2)20(15-17)35-3)22-23(26)29(25(32)27-24(22)31)16-18-7-5-4-6-8-18/h4-12,15H,13-14,16,26H2,1-3H3,(H,27,31,32)/b12-10+.
What are the key properties of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 480.52 g/mol, XLogP of 1.88, 10 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-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 26120716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).