3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C22H21N3O6 — CID 121027472

About 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027472) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 121027472
• Molecular Formula: C22H21N3O6
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
• InChI: InChI=1S/C22H21N3O6/c1-29-16-5-2-14(3-6-16)8-9-23-20(26)17-11-24-22(28)25(21(17)27)12-15-4-7-18-19(10-15)31-13-30-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,26)(H,24,28)
• InChIKey: PLFKKLSDLPEDKZ-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027472) is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is PLFKKLSDLPEDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-29-16-5-2-14(3-6-16)8-9-23-20(26)17-11-24-22(28)25(21(17)27)12-15-4-7-18-19(10-15)31-13-30-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,26)(H,24,28).

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).