N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide

C23H25FN4O4S — CID 78847235

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 78847235) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
• PubChem CID: 78847235
• Molecular Formula: C23H25FN4O4S
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
• SMILES: CCCn1c(N)c(N(CCOC)C(=O)C=Cc2ccc(-c3ccccc3F)s2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H25FN4O4S/c1-3-12-28-21(25)20(22(30)26-23(28)31)27(13-14-32-2)19(29)11-9-15-8-10-18(33-15)16-6-4-5-7-17(16)24/h4-11H,3,12-14,25H2,1-2H3,(H,26,30,31)
• InChIKey: ZLPYCRCCHAODFD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?

The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 78847235) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide.

What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?

The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide is CCCn1c(N)c(N(CCOC)C(=O)C=Cc2ccc(-c3ccccc3F)s2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?

The InChIKey is ZLPYCRCCHAODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-3-12-28-21(25)20(22(30)26-23(28)31)27(13-14-32-2)19(29)11-9-15-8-10-18(33-15)16-6-4-5-7-17(16)24/h4-11H,3,12-14,25H2,1-2H3,(H,26,30,31).

What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 472.54 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 78847235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).