4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one

C14H9N3O3 — CID 135412568

IUPAC4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C=Nc1ncccn1
InChIInChI=1S/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8,18H
InChIKeyVOKIKTVSIRYUOM-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.04
Rot. Bonds2

About 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one

4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one (PubChem CID 135412568) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one
PubChem CID135412568
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C=Nc1ncccn1
InChIInChI=1S/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8,18H
InChIKeyVOKIKTVSIRYUOM-UHFFFAOYSA-N
XLogP2.04
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-7-pyrimidin-2-yloxychromen-2-one
CID 2099430
7-Hydroxy-4-(pyrimidin-2-ylsulfanylmethyl)chromen-2-one
CID 8111992
4-Methyl-7-{3-[4-(2-pyrimidinyl)-1-piperazinyl]propoxy}coumarin
CID 44294687
4-Methoxy-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 44294988
3-[(2-Pyridylamino)methylene]benzo[b]pyran-2,4-dione
CID 135415523
3-[4-(2-Pyrimidinyloxy)phenyl]acrylic acid
CID 5706800
4-(Pyrimidin-2-yloxy)-benzoic acid
CID 2763568
3-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)-2H-chromen-2-one
CID 829746
4-Propyl-7-pyrimidin-2-yloxychromen-2-one
CID 2099264
S-pyrimidin-2-yl 2-oxochromene-3-carbothioate
CID 90645395
4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
CID 155521872
4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 155552813

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one (CID 135412568) is 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one is O=c1oc2ccccc2c(O)c1C=Nc1ncccn1.
What is the InChIKey of 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one?
The InChIKey is VOKIKTVSIRYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8,18H.
What are the key properties of 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one?
4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one has a molecular weight of 267.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(pyrimidin-2-yliminomethyl)chromen-2-one is sourced from PubChem (CID 135412568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).