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

C19H13Cl2N3O5 — CID 121027487

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027487) has the molecular formula C19H13Cl2N3O5 and a molecular weight of 434.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 121027487
• Molecular Formula: C19H13Cl2N3O5
• Molecular Weight: 434.24 g/mol
• Exact Mass: 433.02
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
• InChI: InChI=1S/C19H13Cl2N3O5/c20-11-4-12(21)6-13(5-11)23-17(25)14-7-22-19(27)24(18(14)26)8-10-1-2-15-16(3-10)29-9-28-15/h1-7H,8-9H2,(H,22,27)(H,23,25)
• InChIKey: YJAQDLZZEUXDIR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.24
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027487) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.

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

The InChIKey is YJAQDLZZEUXDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O5/c20-11-4-12(21)6-13(5-11)23-17(25)14-7-22-19(27)24(18(14)26)8-10-1-2-15-16(3-10)29-9-28-15/h1-7H,8-9H2,(H,22,27)(H,23,25).

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 434.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).