ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol

C20H30N4O6 — CID 178171551

IUPACethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol
SMILESCC.CC(Nc1ccn([C@H]2CCC(CO)O2)c(=O)n1)c1ccccc1[N+](=O)[O-].CO
InChIInChI=1S/C17H20N4O5.C2H6.CH4O/c1-11(13-4-2-3-5-14(13)21(24)25)18-15-8-9-20(17(23)19-15)16-7-6-12(10-22)26-16;2*1-2/h2-5,8-9,11-12,16,22H,6-7,10H2,1H3,(H,18,19,23);1-2H3;2H,1H3/t11?,12?,16-;;/m1../s1
InChIKeyQWTJVKAZGSRWFP-HVBHEUCJSA-N
MW422.48 g/mol
LogP2.63
Rot. Bonds6

About ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol

ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol (PubChem CID 178171551) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol.

Molecular Properties

Compound Nameethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol
PubChem CID178171551
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Nameethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol
SMILESCC.CC(Nc1ccn([C@H]2CCC(CO)O2)c(=O)n1)c1ccccc1[N+](=O)[O-].CO
InChIInChI=1S/C17H20N4O5.C2H6.CH4O/c1-11(13-4-2-3-5-14(13)21(24)25)18-15-8-9-20(17(23)19-15)16-7-6-12(10-22)26-16;2*1-2/h2-5,8-9,11-12,16,22H,6-7,10H2,1H3,(H,18,19,23);1-2H3;2H,1H3/t11?,12?,16-;;/m1../s1
InChIKeyQWTJVKAZGSRWFP-HVBHEUCJSA-N
XLogP2.63
TPSA139.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol 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,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one
CID 178171555
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-(dimethylamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 169201542
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
1-methyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 60808344
argon;[1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] sulfite;1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(1S)-1-(2-nitrophenyl)ethyl]amino]pyrimidin-2-one;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane
CID 158133849
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol
CID 156825372
[2-[1-(2-nitrophenyl)ethylamino]cyclopentyl]methanol
CID 103717133
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol?
The IUPAC name of ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol (CID 178171551) is ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol.
What is the SMILES notation for ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol?
The canonical SMILES for ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol is CC.CC(Nc1ccn([C@H]2CCC(CO)O2)c(=O)n1)c1ccccc1[N+](=O)[O-].CO.
What is the InChIKey of ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol?
The InChIKey is QWTJVKAZGSRWFP-HVBHEUCJSA-N. The full InChI is InChI=1S/C17H20N4O5.C2H6.CH4O/c1-11(13-4-2-3-5-14(13)21(24)25)18-15-8-9-20(17(23)19-15)16-7-6-12(10-22)26-16;2*1-2/h2-5,8-9,11-12,16,22H,6-7,10H2,1H3,(H,18,19,23);1-2H3;2H,1H3/t11?,12?,16-;;/m1../s1.
What are the key properties of ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol?
ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol has a molecular weight of 422.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol is sourced from PubChem (CID 178171551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).