5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C14H11N3O3 — CID 116901601

IUPAC5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)Cc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C14H11N3O3/c1-8(18)6-13-15-5-4-10(16-13)9-2-3-12-11(7-9)17-14(19)20-12/h2-5,7H,6H2,1H3,(H,17,19)
InChIKeyAJDJQWWWPLUPAF-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.71
Rot. Bonds3

About 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116901601) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116901601
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)Cc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C14H11N3O3/c1-8(18)6-13-15-5-4-10(16-13)9-2-3-12-11(7-9)17-14(19)20-12/h2-5,7H,6H2,1H3,(H,17,19)
InChIKeyAJDJQWWWPLUPAF-UHFFFAOYSA-N
XLogP1.71
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 116901601) is 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is CC(=O)Cc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AJDJQWWWPLUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-8(18)6-13-15-5-4-10(16-13)9-2-3-12-11(7-9)17-14(19)20-12/h2-5,7H,6H2,1H3,(H,17,19).
What are the key properties of 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 269.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116901601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).