N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C25H22FN5O5 — CID 121106806

About N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121106806) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 121106806
• Molecular Formula: C25H22FN5O5
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: CCOc1ccc(-c2cc(=O)n(CCNC(=O)c3c[nH]c(=O)n(-c4ccccc4F)c3=O)cn2)cc1
• InChI: InChI=1S/C25H22FN5O5/c1-2-36-17-9-7-16(8-10-17)20-13-22(32)30(15-29-20)12-11-27-23(33)18-14-28-25(35)31(24(18)34)21-6-4-3-5-19(21)26/h3-10,13-15H,2,11-12H2,1H3,(H,27,33)(H,28,35)
• InChIKey: HDLUKPDCDYRPRX-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121106806) is N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCOc1ccc(-c2cc(=O)n(CCNC(=O)c3c[nH]c(=O)n(-c4ccccc4F)c3=O)cn2)cc1.

What is the InChIKey of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is HDLUKPDCDYRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O5/c1-2-36-17-9-7-16(8-10-17)20-13-22(32)30(15-29-20)12-11-27-23(33)18-14-28-25(35)31(24(18)34)21-6-4-3-5-19(21)26/h3-10,13-15H,2,11-12H2,1H3,(H,27,33)(H,28,35).

What are the key properties of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121106806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).