4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one

C12H12N4O3 — CID 136642667

IUPAC4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one
SMILESC/C(=N\Nc1ncccn1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H12N4O3/c1-7-6-9(17)10(11(18)19-7)8(2)15-16-12-13-4-3-5-14-12/h3-6,17H,1-2H3,(H,13,14,16)/b15-8+
InChIKeyUJOLEMDSFOQUDX-OVCLIPMQSA-N
MW260.25 g/mol
LogP1.28
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one (PubChem CID 136642667) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one
PubChem CID136642667
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one
SMILESC/C(=N\Nc1ncccn1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H12N4O3/c1-7-6-9(17)10(11(18)19-7)8(2)15-16-12-13-4-3-5-14-12/h3-6,17H,1-2H3,(H,13,14,16)/b15-8+
InChIKeyUJOLEMDSFOQUDX-OVCLIPMQSA-N
XLogP1.28
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135452208
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyridine-3-carboxamide
CID 136791522
2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
CID 135983144
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457
4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 137279190
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one (CID 136642667) is 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one is C/C(=N\Nc1ncccn1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one?
The InChIKey is UJOLEMDSFOQUDX-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-6-9(17)10(11(18)19-7)8(2)15-16-12-13-4-3-5-14-12/h3-6,17H,1-2H3,(H,13,14,16)/b15-8+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one is sourced from PubChem (CID 136642667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).