[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate

C20H22N2O5 — CID 100995648

IUPAC[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate
SMILESC=C1[C@@H](C)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5/c1-11-5-7-15(8-6-11)19(24)26-10-16-13(3)14(4)18(27-16)22-9-12(2)17(23)21-20(22)25/h5-9,14,16,18H,3,10H2,1-2,4H3,(H,21,23,25)/t14-,16-,18+/m1/s1
InChIKeyZTSVOYQDPLAFEX-KYJSFNMBSA-N
MW370.41 g/mol
LogP2.10
Rot. Bonds4

About [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate

[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 100995648) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID100995648
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate
SMILESC=C1[C@@H](C)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5/c1-11-5-7-15(8-6-11)19(24)26-10-16-13(3)14(4)18(27-16)22-9-12(2)17(23)21-20(22)25/h5-9,14,16,18H,3,10H2,1-2,4H3,(H,21,23,25)/t14-,16-,18+/m1/s1
InChIKeyZTSVOYQDPLAFEX-KYJSFNMBSA-N
XLogP2.10
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-4-deuterio-3-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 25240946
[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 134512130
[4-ethenoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-phenylbenzoate
CID 123741047
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3R,4S,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 7565814
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate (CID 100995648) is [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate is C=C1[C@@H](C)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is ZTSVOYQDPLAFEX-KYJSFNMBSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-11-5-7-15(8-6-11)19(24)26-10-16-13(3)14(4)18(27-16)22-9-12(2)17(23)21-20(22)25/h5-9,14,16,18H,3,10H2,1-2,4H3,(H,21,23,25)/t14-,16-,18+/m1/s1.
What are the key properties of [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate?
[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 100995648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).