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

C19H17F2N3O5S — CID 55834191

IUPACethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C19H17F2N3O5S/c1-3-29-18(25)16-10(2)23(9-11-5-4-6-30-11)19(26)22-17(16)12-7-15(24(27)28)14(21)8-13(12)20/h4-8,17H,3,9H2,1-2H3,(H,22,26)
InChIKeyCMWLCPCLVYXEBH-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.04
Rot. Bonds6

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

ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 55834191) has the molecular formula C19H17F2N3O5S and a molecular weight of 437.42 g/mol. Its IUPAC name is ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID55834191
Molecular FormulaC19H17F2N3O5S
Molecular Weight437.42 g/mol
Exact Mass437.09
IUPAC Nameethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C19H17F2N3O5S/c1-3-29-18(25)16-10(2)23(9-11-5-4-6-30-11)19(26)22-17(16)12-7-15(24(27)28)14(21)8-13(12)20/h4-8,17H,3,9H2,1-2H3,(H,22,26)
InChIKeyCMWLCPCLVYXEBH-UHFFFAOYSA-N
XLogP4.04
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.04
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'}

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Related Compounds

ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 55834060
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 27163166
ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 55428217
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
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
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
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649620

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 55834191) is ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CMWLCPCLVYXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5S/c1-3-29-18(25)16-10(2)23(9-11-5-4-6-30-11)19(26)22-17(16)12-7-15(24(27)28)14(21)8-13(12)20/h4-8,17H,3,9H2,1-2H3,(H,22,26).
What are the key properties of ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 55834191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).