methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate

C14H15N3O6 — CID 172587864

IUPACmethyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate
SMILESCOCCOc1c(Nc2ncccn2)cc(C(=O)OC)oc1=O
InChIInChI=1S/C14H15N3O6/c1-20-6-7-22-11-9(17-14-15-4-3-5-16-14)8-10(12(18)21-2)23-13(11)19/h3-5,8H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyIBSOTGWAFABRLO-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.99
Rot. Bonds7

About methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate

methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate (PubChem CID 172587864) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate
PubChem CID172587864
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate
SMILESCOCCOc1c(Nc2ncccn2)cc(C(=O)OC)oc1=O
InChIInChI=1S/C14H15N3O6/c1-20-6-7-22-11-9(17-14-15-4-3-5-16-14)8-10(12(18)21-2)23-13(11)19/h3-5,8H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyIBSOTGWAFABRLO-UHFFFAOYSA-N
XLogP0.99
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-6-oxo-5-propoxypyran-2-carboxylate
CID 172588560
6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane
CID 172587741
methyl 8-oxopyrano[3,4-b]pyridine-6-carboxylate
CID 122714828
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
CID 172588761
4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane
CID 172587807
methyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropoxy]-4-(2,6-dimethoxyphenyl)-6-oxopyran-2-carboxylate
CID 172588937
2-(2-methoxyethoxy)-N-pyrimidin-2-ylpyridine-4-carboxamide
CID 119100115
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
methyl 6-methyl-1-oxoisochromene-3-carboxylate
CID 165441452
methyl 4,7-dichlorofuro[2,3-d]pyridazine-2-carboxylate
CID 12564369

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate?
The IUPAC name of methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate (CID 172587864) is methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate is COCCOc1c(Nc2ncccn2)cc(C(=O)OC)oc1=O.
What is the InChIKey of methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate?
The InChIKey is IBSOTGWAFABRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-20-6-7-22-11-9(17-14-15-4-3-5-16-14)8-10(12(18)21-2)23-13(11)19/h3-5,8H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate?
methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate has a molecular weight of 321.29 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate is sourced from PubChem (CID 172587864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).