2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one

C14H11N3O2 — CID 175388936

IUPAC2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one
SMILESNc1ncc(C=C2Cc3ccc(O)cc3C2=O)cn1
InChIInChI=1S/C14H11N3O2/c15-14-16-6-8(7-17-14)3-10-4-9-1-2-11(18)5-12(9)13(10)19/h1-3,5-7,18H,4H2,(H2,15,16,17)
InChIKeyQCMWMDUWKSEFQH-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.59
Rot. Bonds1

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

2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one (PubChem CID 175388936) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one
PubChem CID175388936
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one
SMILESNc1ncc(C=C2Cc3ccc(O)cc3C2=O)cn1
InChIInChI=1S/C14H11N3O2/c15-14-16-6-8(7-17-14)3-10-4-9-1-2-11(18)5-12(9)13(10)19/h1-3,5-7,18H,4H2,(H2,15,16,17)
InChIKeyQCMWMDUWKSEFQH-UHFFFAOYSA-N
XLogP1.59
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one
CID 167437450
(2E)-5-hydroxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 10105573
2-[(2-fluorophenyl)methylidene]-6-hydroxy-3H-inden-1-one
CID 175148022
(2E)-2-[(3-fluorophenyl)methylidene]-5-hydroxy-3H-inden-1-one
CID 134149885
(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 163286903
(2Z)-2-[(6-amino-3-pyridinyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 139011356
6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
CID 71978839
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
CID 6474892
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one?
The IUPAC name of 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one (CID 175388936) is 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one.
What is the SMILES notation for 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one?
The canonical SMILES for 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one is Nc1ncc(C=C2Cc3ccc(O)cc3C2=O)cn1.
What is the InChIKey of 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one?
The InChIKey is QCMWMDUWKSEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-14-16-6-8(7-17-14)3-10-4-9-1-2-11(18)5-12(9)13(10)19/h1-3,5-7,18H,4H2,(H2,15,16,17).
What are the key properties of 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one?
2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one has a molecular weight of 253.26 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one is sourced from PubChem (CID 175388936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).