ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H19F2N3O5 — CID 55834060

IUPACethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C21H19F2N3O5/c1-3-31-20(27)18-12(2)25(11-13-7-5-4-6-8-13)21(28)24-19(18)14-9-17(26(29)30)16(23)10-15(14)22/h4-10,19H,3,11H2,1-2H3,(H,24,28)
InChIKeyHUNWYPGHCSXXSQ-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.98
Rot. Bonds6

About ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 55834060) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID55834060
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Nameethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C21H19F2N3O5/c1-3-31-20(27)18-12(2)25(11-13-7-5-4-6-8-13)21(28)24-19(18)14-9-17(26(29)30)16(23)10-15(14)22/h4-10,19H,3,11H2,1-2H3,(H,24,28)
InChIKeyHUNWYPGHCSXXSQ-UHFFFAOYSA-N
XLogP3.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

Analyze ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 55834191
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 51963139
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 55834060) is ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HUNWYPGHCSXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-3-31-20(27)18-12(2)25(11-13-7-5-4-6-8-13)21(28)24-19(18)14-9-17(26(29)30)16(23)10-15(14)22/h4-10,19H,3,11H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 55834060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).