N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide

C21H17IN6O4S — CID 167957624

About N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide

N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide (PubChem CID 167957624) has the molecular formula C21H17IN6O4S and a molecular weight of 576.38 g/mol. Its IUPAC name is N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
• PubChem CID: 167957624
• Molecular Formula: C21H17IN6O4S
• Molecular Weight: 576.38 g/mol
• Exact Mass: 576.01
• IUPAC Name: N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
• SMILES: Cn1c(=O)c2cc(NC(=O)Cc3csc(NC(=O)c4ccccc4I)n3)cnc2n(C)c1=O
• InChI: InChI=1S/C21H17IN6O4S/c1-27-17-14(19(31)28(2)21(27)32)7-11(9-23-17)24-16(29)8-12-10-33-20(25-12)26-18(30)13-5-3-4-6-15(13)22/h3-7,9-10H,8H2,1-2H3,(H,24,29)(H,25,26,30)
• InChIKey: DFTOANQEDWJELB-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.38
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?

The IUPAC name of N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide (CID 167957624) is N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide.

What is the SMILES notation for N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?

The canonical SMILES for N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide is Cn1c(=O)c2cc(NC(=O)Cc3csc(NC(=O)c4ccccc4I)n3)cnc2n(C)c1=O.

What is the InChIKey of N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?

The InChIKey is DFTOANQEDWJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6O4S/c1-27-17-14(19(31)28(2)21(27)32)7-11(9-23-17)24-16(29)8-12-10-33-20(25-12)26-18(30)13-5-3-4-6-15(13)22/h3-7,9-10H,8H2,1-2H3,(H,24,29)(H,25,26,30).

What are the key properties of N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?

N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide has a molecular weight of 576.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 167957624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).