(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

C22H29ClN4O6 — CID 29403364

About (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 29403364) has the molecular formula C22H29ClN4O6 and a molecular weight of 480.95 g/mol. Its IUPAC name is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
• PubChem CID: 29403364
• Molecular Formula: C22H29ClN4O6
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.18
• IUPAC Name: (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
• SMILES: CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cc(Cl)c(OC)c(OCC)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H29ClN4O6/c1-5-9-27-20(24)18(21(29)25-22(27)30)26(10-11-31-3)17(28)8-7-14-12-15(23)19(32-4)16(13-14)33-6-2/h7-8,12-13H,5-6,9-11,24H2,1-4H3,(H,25,29,30)/b8-7+
• InChIKey: RMBJYYAXWLDOGL-BQYQJAHWSA-N
• XLogP: 2.28
• TPSA: 128.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 29403364) is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cc(Cl)c(OC)c(OCC)c2)c(=O)[nH]c1=O.

What is the InChIKey of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?

The InChIKey is RMBJYYAXWLDOGL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H29ClN4O6/c1-5-9-27-20(24)18(21(29)25-22(27)30)26(10-11-31-3)17(28)8-7-14-12-15(23)19(32-4)16(13-14)33-6-2/h7-8,12-13H,5-6,9-11,24H2,1-4H3,(H,25,29,30)/b8-7+.

What are the key properties of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 480.95 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 29403364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).