(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one

C13H9N3O3 — CID 163286903

IUPAC(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESNc1ncc(/C=C2\Oc3cc(O)ccc3C2=O)cn1
InChIInChI=1S/C13H9N3O3/c14-13-15-5-7(6-16-13)3-11-12(18)9-2-1-8(17)4-10(9)19-11/h1-6,17H,(H2,14,15,16)/b11-3-
InChIKeySDDPDJUPYYEHIW-JYOAFUTRSA-N
MW255.23 g/mol
LogP1.38
Rot. Bonds1

About (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 163286903) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID163286903
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESNc1ncc(/C=C2\Oc3cc(O)ccc3C2=O)cn1
InChIInChI=1S/C13H9N3O3/c14-13-15-5-7(6-16-13)3-11-12(18)9-2-1-8(17)4-10(9)19-11/h1-6,17H,(H2,14,15,16)/b11-3-
InChIKeySDDPDJUPYYEHIW-JYOAFUTRSA-N
XLogP1.38
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 171131608
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
(2Z)-6-hydroxy-2-[(1-propylpyrazol-4-yl)methylidene]-1-benzofuran-3-one
CID 129452357
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039
6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4523806
2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one
CID 175388936
3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 91944229
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 163286903) is (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is Nc1ncc(/C=C2\Oc3cc(O)ccc3C2=O)cn1.
What is the InChIKey of (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is SDDPDJUPYYEHIW-JYOAFUTRSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-13-15-5-7(6-16-13)3-11-12(18)9-2-1-8(17)4-10(9)19-11/h1-6,17H,(H2,14,15,16)/b11-3-.
What are the key properties of (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 255.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 163286903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).