2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C20H17N5O3S — CID 8852721

About 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 8852721) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• PubChem CID: 8852721
• Molecular Formula: C20H17N5O3S
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.11
• IUPAC Name: 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• SMILES: Cc1nc(-c2cccc(NC(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2)cs1
• InChI: InChI=1S/C20H17N5O3S/c1-12-22-16(11-29-12)13-4-2-5-14(8-13)23-18(26)10-25-19(27)15(9-21)17-6-3-7-24(17)20(25)28/h2,4-5,8,11H,3,6-7,10H2,1H3,(H,23,26)
• InChIKey: LIRJYXVMZADQDF-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 8852721) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2)cs1.

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

The InChIKey is LIRJYXVMZADQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-12-22-16(11-29-12)13-4-2-5-14(8-13)23-18(26)10-25-19(27)15(9-21)17-6-3-7-24(17)20(25)28/h2,4-5,8,11H,3,6-7,10H2,1H3,(H,23,26).

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

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 407.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 8852721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).