2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide

C16H13FN6O4 — CID 67502501

IUPAC2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc3ccc(F)cc3o2)n(C)c1=O
InChIInChI=1S/C16H13FN6O4/c1-21-10-6-18-23(13(10)14(25)22(2)16(21)26)7-12(24)20-15-19-9-4-3-8(17)5-11(9)27-15/h3-6H,7H2,1-2H3,(H,19,20,24)
InChIKeyMHBIYDQFLBCUJZ-UHFFFAOYSA-N
MW372.32 g/mol
LogP0.35
Rot. Bonds3

About 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide

2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide (PubChem CID 67502501) has the molecular formula C16H13FN6O4 and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide
PubChem CID67502501
Molecular FormulaC16H13FN6O4
Molecular Weight372.32 g/mol
Exact Mass372.10
IUPAC Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc3ccc(F)cc3o2)n(C)c1=O
InChIInChI=1S/C16H13FN6O4/c1-21-10-6-18-23(13(10)14(25)22(2)16(21)26)7-12(24)20-15-19-9-4-3-8(17)5-11(9)27-15/h3-6H,7H2,1-2H3,(H,19,20,24)
InChIKeyMHBIYDQFLBCUJZ-UHFFFAOYSA-N
XLogP0.35
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide?
The IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide (CID 67502501) is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide?
The canonical SMILES for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc3ccc(F)cc3o2)n(C)c1=O.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide?
The InChIKey is MHBIYDQFLBCUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O4/c1-21-10-6-18-23(13(10)14(25)22(2)16(21)26)7-12(24)20-15-19-9-4-3-8(17)5-11(9)27-15/h3-6H,7H2,1-2H3,(H,19,20,24).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide?
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide has a molecular weight of 372.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-1,3-benzoxazol-2-yl)acetamide is sourced from PubChem (CID 67502501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).