(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

C21H39ClN2O4 — CID 158590452

IUPAC(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.C.CC[C@@H]1O[C@@H](Cl)C[C@H]1C.CC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1C
InChIInChI=1S/C12H18N2O3.C7H13ClO.2CH4/c1-4-9-7(2)5-10(17-9)14-6-8(3)11(15)13-12(14)16;1-3-6-5(2)4-7(8)9-6;;/h6-7,9-10H,4-5H2,1-3H3,(H,13,15,16);5-7H,3-4H2,1-2H3;2*1H4/t7-,9+,10+;5-,6+,7-;;/m11../s1
InChIKeyHUJOFUMAEQYQOO-WCSOXLOTSA-N
MW419.01 g/mol
LogP4.84
Rot. Bonds3

About (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (PubChem CID 158590452) has the molecular formula C21H39ClN2O4 and a molecular weight of 419.01 g/mol. Its IUPAC name is (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
PubChem CID158590452
Molecular FormulaC21H39ClN2O4
Molecular Weight419.01 g/mol
Exact Mass418.26
IUPAC Name(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.C.CC[C@@H]1O[C@@H](Cl)C[C@H]1C.CC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1C
InChIInChI=1S/C12H18N2O3.C7H13ClO.2CH4/c1-4-9-7(2)5-10(17-9)14-6-8(3)11(15)13-12(14)16;1-3-6-5(2)4-7(8)9-6;;/h6-7,9-10H,4-5H2,1-3H3,(H,13,15,16);5-7H,3-4H2,1-2H3;2*1H4/t7-,9+,10+;5-,6+,7-;;/m11../s1
InChIKeyHUJOFUMAEQYQOO-WCSOXLOTSA-N
XLogP4.84
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane 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

1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597133
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,3R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597134
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The IUPAC name of (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (CID 158590452) is (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.
What is the SMILES notation for (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The canonical SMILES for (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is C.C.CC[C@@H]1O[C@@H](Cl)C[C@H]1C.CC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1C.
What is the InChIKey of (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The InChIKey is HUJOFUMAEQYQOO-WCSOXLOTSA-N. The full InChI is InChI=1S/C12H18N2O3.C7H13ClO.2CH4/c1-4-9-7(2)5-10(17-9)14-6-8(3)11(15)13-12(14)16;1-3-6-5(2)4-7(8)9-6;;/h6-7,9-10H,4-5H2,1-3H3,(H,13,15,16);5-7H,3-4H2,1-2H3;2*1H4/t7-,9+,10+;5-,6+,7-;;/m11../s1.
What are the key properties of (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane has a molecular weight of 419.01 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is sourced from PubChem (CID 158590452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).