2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide

C21H23N5O4 — CID 8981656

About 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 8981656) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
• PubChem CID: 8981656
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
• SMILES: Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1
• InChI: InChI=1S/C21H23N5O4/c1-13-6-7-14(2)16(9-13)23-18(27)11-24(3)19(28)12-26-20(29)15(10-22)17-5-4-8-25(17)21(26)30/h6-7,9H,4-5,8,11-12H2,1-3H3,(H,23,27)
• InChIKey: OPZWSEOHLRTRHR-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide?

The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide (CID 8981656) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide.

What is the SMILES notation for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide?

The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1.

What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide?

The InChIKey is OPZWSEOHLRTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-6-7-14(2)16(9-13)23-18(27)11-24(3)19(28)12-26-20(29)15(10-22)17-5-4-8-25(17)21(26)30/h6-7,9H,4-5,8,11-12H2,1-3H3,(H,23,27).

What are the key properties of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide?

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 409.45 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 8981656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).