ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H25N3O6 — CID 23987006

IUPACethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H25N3O6/c1-4-25-15(3)20(22(27)31-5-2)21(24-23(25)28)17-7-6-8-19(13-17)32-14-16-9-11-18(12-10-16)26(29)30/h6-13,21H,4-5,14H2,1-3H3,(H,24,28)
InChIKeyAXNDKSQNTMSTBO-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.10
Rot. Bonds8

About ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 23987006) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID23987006
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Nameethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H25N3O6/c1-4-25-15(3)20(22(27)31-5-2)21(24-23(25)28)17-7-6-8-19(13-17)32-14-16-9-11-18(12-10-16)26(29)30/h6-13,21H,4-5,14H2,1-3H3,(H,24,28)
InChIKeyAXNDKSQNTMSTBO-UHFFFAOYSA-N
XLogP4.10
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

Analyze ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71552637
ethyl 3-ethyl-6-(3-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149361

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 23987006) is ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AXNDKSQNTMSTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-4-25-15(3)20(22(27)31-5-2)21(24-23(25)28)17-7-6-8-19(13-17)32-14-16-9-11-18(12-10-16)26(29)30/h6-13,21H,4-5,14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 23987006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).