2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide

C16H15IN4O3 — CID 57395139

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(I)cc2)n(C)c1=O
InChIInChI=1S/C16H15IN4O3/c1-19-12-7-8-21(14(12)15(23)20(2)16(19)24)9-13(22)18-11-5-3-10(17)4-6-11/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyJJIYFRHWAJSTRT-UHFFFAOYSA-N
MW438.23 g/mol
LogP1.28
Rot. Bonds3

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide (PubChem CID 57395139) has the molecular formula C16H15IN4O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide
PubChem CID57395139
Molecular FormulaC16H15IN4O3
Molecular Weight438.23 g/mol
Exact Mass438.02
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(I)cc2)n(C)c1=O
InChIInChI=1S/C16H15IN4O3/c1-19-12-7-8-21(14(12)15(23)20(2)16(19)24)9-13(22)18-11-5-3-10(17)4-6-11/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyJJIYFRHWAJSTRT-UHFFFAOYSA-N
XLogP1.28
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide (CID 57395139) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(I)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide?
The InChIKey is JJIYFRHWAJSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O3/c1-19-12-7-8-21(14(12)15(23)20(2)16(19)24)9-13(22)18-11-5-3-10(17)4-6-11/h3-8H,9H2,1-2H3,(H,18,22).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide has a molecular weight of 438.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 57395139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).