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

C17H15FN6O4 — CID 161378465

IUPAC2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1cc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)oc2cc1F
InChIInChI=1S/C17H15FN6O4/c1-8-4-10-12(5-9(8)18)28-16(20-10)21-13(25)7-24-14-11(6-19-24)22(2)17(27)23(3)15(14)26/h4-6H,7H2,1-3H3,(H,20,21,25)
InChIKeyVEJRTWIWNULQSO-UHFFFAOYSA-N
MW386.34 g/mol
LogP0.66
Rot. Bonds3

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

2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide (PubChem CID 161378465) has the molecular formula C17H15FN6O4 and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-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-5-methyl-1,3-benzoxazol-2-yl)acetamide
PubChem CID161378465
Molecular FormulaC17H15FN6O4
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1cc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)oc2cc1F
InChIInChI=1S/C17H15FN6O4/c1-8-4-10-12(5-9(8)18)28-16(20-10)21-13(25)7-24-14-11(6-19-24)22(2)17(27)23(3)15(14)26/h4-6H,7H2,1-3H3,(H,20,21,25)
InChIKeyVEJRTWIWNULQSO-UHFFFAOYSA-N
XLogP0.66
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.66
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-5-methyl-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-5-methyl-1,3-benzoxazol-2-yl)acetamide (CID 161378465) is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-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-5-methyl-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-5-methyl-1,3-benzoxazol-2-yl)acetamide is Cc1cc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)oc2cc1F.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide?
The InChIKey is VEJRTWIWNULQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O4/c1-8-4-10-12(5-9(8)18)28-16(20-10)21-13(25)7-24-14-11(6-19-24)22(2)17(27)23(3)15(14)26/h4-6H,7H2,1-3H3,(H,20,21,25).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide?
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)acetamide has a molecular weight of 386.34 g/mol, XLogP of 0.66, 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-5-methyl-1,3-benzoxazol-2-yl)acetamide is sourced from PubChem (CID 161378465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).