3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C20H13ClN4O5 — CID 121027500

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027500) has the molecular formula C20H13ClN4O5 and a molecular weight of 424.80 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 121027500
• Molecular Formula: C20H13ClN4O5
• Molecular Weight: 424.80 g/mol
• Exact Mass: 424.06
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: N#Cc1ccc(Cl)cc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
• InChI: InChI=1S/C20H13ClN4O5/c21-13-3-2-12(7-22)15(6-13)24-18(26)14-8-23-20(28)25(19(14)27)9-11-1-4-16-17(5-11)30-10-29-16/h1-6,8H,9-10H2,(H,23,28)(H,24,26)
• InChIKey: DSYYDEGEGAITRM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 126.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.80
LogP ≤ 5	2.09
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-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027500) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is N#Cc1ccc(Cl)cc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is DSYYDEGEGAITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O5/c21-13-3-2-12(7-22)15(6-13)24-18(26)14-8-23-20(28)25(19(14)27)9-11-1-4-16-17(5-11)30-10-29-16/h1-6,8H,9-10H2,(H,23,28)(H,24,26).

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 424.80 g/mol, XLogP of 2.09, 4 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-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).