ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H23N5O7 — CID 41093962

IUPACethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O7/c1-4-32-20(28)17-15(22-21(29)23-18(17)14-8-6-5-7-9-14)11-33-16(27)10-25-13(3)19(26(30)31)12(2)24-25/h5-9,18H,4,10-11H2,1-3H3,(H2,22,23,29)/t18-/m0/s1
InChIKeyMYNAZRYTGNONFS-SFHVURJKSA-N
MW457.44 g/mol
LogP1.82
Rot. Bonds8

About ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41093962) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41093962
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Nameethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O7/c1-4-32-20(28)17-15(22-21(29)23-18(17)14-8-6-5-7-9-14)11-33-16(27)10-25-13(3)19(26(30)31)12(2)24-25/h5-9,18H,4,10-11H2,1-3H3,(H2,22,23,29)/t18-/m0/s1
InChIKeyMYNAZRYTGNONFS-SFHVURJKSA-N
XLogP1.82
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40987314
ethyl 6-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564764
ethyl 6-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55506091
ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51922716
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46602781
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 2-oxo-4-phenyl-6-(thiophene-3-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375163
ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190192
ethyl 6-[(2-fluoro-4-nitrophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46484771
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41093962) is ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MYNAZRYTGNONFS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O7/c1-4-32-20(28)17-15(22-21(29)23-18(17)14-8-6-5-7-9-14)11-33-16(27)10-25-13(3)19(26(30)31)12(2)24-25/h5-9,18H,4,10-11H2,1-3H3,(H2,22,23,29)/t18-/m0/s1.
What are the key properties of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41093962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).