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

C16H15FN4O3 — CID 57396906

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C16H15FN4O3/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)
InChIKeyHYIWRGKOWKOPHN-UHFFFAOYSA-N
MW330.32 g/mol
LogP0.82
Rot. Bonds3

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

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 57396906) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide
PubChem CID57396906
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C16H15FN4O3/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)
InChIKeyHYIWRGKOWKOPHN-UHFFFAOYSA-N
XLogP0.82
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide (CID 57396906) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)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-fluorophenyl)acetamide?
The InChIKey is HYIWRGKOWKOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/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-fluorophenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 330.32 g/mol, XLogP of 0.82, 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-fluorophenyl)acetamide is sourced from PubChem (CID 57396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).