ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H18N4O6 — CID 7571448

IUPACethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc([N+](=O)[O-])ccc2=O)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C19H18N4O6/c1-2-29-18(25)16-14(11-22-10-13(23(27)28)8-9-15(22)24)20-19(26)21-17(16)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H2,20,21,26)/t17-/m0/s1
InChIKeyDRQQCRFWIQLDAA-KRWDZBQOSA-N
MW398.38 g/mol
LogP1.63
Rot. Bonds6

About ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7571448) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7571448
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nameethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc([N+](=O)[O-])ccc2=O)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C19H18N4O6/c1-2-29-18(25)16-14(11-22-10-13(23(27)28)8-9-15(22)24)20-19(26)21-17(16)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H2,20,21,26)/t17-/m0/s1
InChIKeyDRQQCRFWIQLDAA-KRWDZBQOSA-N
XLogP1.63
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
ethyl 4-(4-nitrophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366378
ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322271
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-4-(4-nitrophenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184051
ethyl 6-[(2-fluoro-4-nitrophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46484771
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366377
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7571448) is ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])ccc2=O)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DRQQCRFWIQLDAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-2-29-18(25)16-14(11-22-10-13(23(27)28)8-9-15(22)24)20-19(26)21-17(16)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H2,20,21,26)/t17-/m0/s1.
What are the key properties of ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7571448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).