1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one

C18H22N4O5 — CID 178171555

IUPAC1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one
SMILESCOC[C@@H]1CC[C@H](n2ccc(NC(C)c3ccccc3[N+](=O)[O-])nc2=O)O1
InChIInChI=1S/C18H22N4O5/c1-12(14-5-3-4-6-15(14)22(24)25)19-16-9-10-21(18(23)20-16)17-8-7-13(27-17)11-26-2/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,20,23)/t12?,13-,17+/m0/s1
InChIKeyMHTXGZFAOJQPEN-PMBLOPFUSA-N
MW374.40 g/mol
LogP2.65
Rot. Bonds7

About 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one

1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one (PubChem CID 178171555) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one
PubChem CID178171555
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one
SMILESCOC[C@@H]1CC[C@H](n2ccc(NC(C)c3ccccc3[N+](=O)[O-])nc2=O)O1
InChIInChI=1S/C18H22N4O5/c1-12(14-5-3-4-6-15(14)22(24)25)19-16-9-10-21(18(23)20-16)17-8-7-13(27-17)11-26-2/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,20,23)/t12?,13-,17+/m0/s1
InChIKeyMHTXGZFAOJQPEN-PMBLOPFUSA-N
XLogP2.65
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(2R)-5-(hydroxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one;methanol
CID 178171551
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
1-methyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 60808344
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
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 2,2-dimethylpropanoate
CID 142604179
4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one
CID 88611297
1-[(2R,5S)-5-[[[hydroxy-(2-nitrophenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10372063
1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 97047892
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide
CID 162814098
[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate
CID 58104968

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one (CID 178171555) is 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one is COC[C@@H]1CC[C@H](n2ccc(NC(C)c3ccccc3[N+](=O)[O-])nc2=O)O1.
What is the InChIKey of 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one?
The InChIKey is MHTXGZFAOJQPEN-PMBLOPFUSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12(14-5-3-4-6-15(14)22(24)25)19-16-9-10-21(18(23)20-16)17-8-7-13(27-17)11-26-2/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,20,23)/t12?,13-,17+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one?
1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one has a molecular weight of 374.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-4-[1-(2-nitrophenyl)ethylamino]pyrimidin-2-one is sourced from PubChem (CID 178171555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).