[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate

C20H18N2O4 — CID 118081965

IUPAC[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate
SMILESC#C[C@@]1(COC(=O)c2ccccc2)C=C[C@H](N2C=C(C)C(=C)NC2=O)O1
InChIInChI=1S/C20H18N2O4/c1-4-20(13-25-18(23)16-8-6-5-7-9-16)11-10-17(26-20)22-12-14(2)15(3)21-19(22)24/h1,5-12,17H,3,13H2,2H3,(H,21,24)/t17-,20+/m1/s1
InChIKeySINCYXCHMOYBSR-XLIONFOSSA-N
MW350.37 g/mol
LogP2.57
Rot. Bonds4

About [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate

[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate (PubChem CID 118081965) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate
PubChem CID118081965
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate
SMILESC#C[C@@]1(COC(=O)c2ccccc2)C=C[C@H](N2C=C(C)C(=C)NC2=O)O1
InChIInChI=1S/C20H18N2O4/c1-4-20(13-25-18(23)16-8-6-5-7-9-16)11-10-17(26-20)22-12-14(2)15(3)21-19(22)24/h1,5-12,17H,3,13H2,2H3,(H,21,24)/t17-,20+/m1/s1
InChIKeySINCYXCHMOYBSR-XLIONFOSSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
CID 177261327
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177261345
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 144735092
15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate
CID 127045000
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 118012822
[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate
CID 136694663
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate (CID 118081965) is [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate is C#C[C@@]1(COC(=O)c2ccccc2)C=C[C@H](N2C=C(C)C(=C)NC2=O)O1.
What is the InChIKey of [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate?
The InChIKey is SINCYXCHMOYBSR-XLIONFOSSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-4-20(13-25-18(23)16-8-6-5-7-9-16)11-10-17(26-20)22-12-14(2)15(3)21-19(22)24/h1,5-12,17H,3,13H2,2H3,(H,21,24)/t17-,20+/m1/s1.
What are the key properties of [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate?
[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate has a molecular weight of 350.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate is sourced from PubChem (CID 118081965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).