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

C16H19N3O5 — CID 741202

IUPACethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C16H19N3O5/c1-3-6-12-13(15(20)24-4-2)14(18-16(21)17-12)10-7-5-8-11(9-10)19(22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyGHSUJHCDAYGKDF-AWEZNQCLSA-N
MW333.34 g/mol
LogP2.57
Rot. Bonds6

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

ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 741202) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID741202
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C16H19N3O5/c1-3-6-12-13(15(20)24-4-2)14(18-16(21)17-12)10-7-5-8-11(9-10)19(22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyGHSUJHCDAYGKDF-AWEZNQCLSA-N
XLogP2.57
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
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
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
ethyl 6-(2,3-dihydroindol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978593
ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847463
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583771
ethyl 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2979693
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 741202) is ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GHSUJHCDAYGKDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-3-6-12-13(15(20)24-4-2)14(18-16(21)17-12)10-7-5-8-11(9-10)19(22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,17,18,21)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 741202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).