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

C22H23N3O5 — CID 66572175

IUPACethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O5/c1-3-30-21(26)19-15(2)24(13-12-16-8-5-4-6-9-16)22(27)23-20(19)17-10-7-11-18(14-17)25(28)29/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyHIDULRZNOLALRG-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.74
Rot. Bonds7

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

ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 66572175) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID66572175
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O5/c1-3-30-21(26)19-15(2)24(13-12-16-8-5-4-6-9-16)22(27)23-20(19)17-10-7-11-18(14-17)25(28)29/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyHIDULRZNOLALRG-UHFFFAOYSA-N
XLogP3.74
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.74
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'}

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Related Compounds

ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71552637
4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461670
(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-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23987006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 66572175) is ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HIDULRZNOLALRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-30-21(26)19-15(2)24(13-12-16-8-5-4-6-9-16)22(27)23-20(19)17-10-7-11-18(14-17)25(28)29/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 66572175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).