ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H14N4O5 — CID 7591960

IUPACethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(N)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5/c1-2-22-12(18)9-10(15-13(19)16-11(9)14)7-4-3-5-8(6-7)17(20)21/h3-6,10H,2,14H2,1H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyHRBWPLCENPBSHM-JTQLQIEISA-N
MW306.28 g/mol
LogP0.68
Rot. Bonds4

About ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7591960) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7591960
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Nameethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(N)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5/c1-2-22-12(18)9-10(15-13(19)16-11(9)14)7-4-3-5-8(6-7)17(20)21/h3-6,10H,2,14H2,1H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyHRBWPLCENPBSHM-JTQLQIEISA-N
XLogP0.68
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258169
ethyl 6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982775
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
ethyl 6-(2,3-dihydroindol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978593
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
ethyl (6R)-3-methyl-4-(morpholin-4-ylmethyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7354124

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7591960) is ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(N)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HRBWPLCENPBSHM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O5/c1-2-22-12(18)9-10(15-13(19)16-11(9)14)7-4-3-5-8(6-7)17(20)21/h3-6,10H,2,14H2,1H3,(H2,15,16,19)/t10-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7591960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).