2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H21N3O5 — CID 1267946

IUPAC2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C
InChIInChI=1S/C21H21N3O5/c1-14-18(20(25)29-13-12-15-8-4-3-5-9-15)19(22-21(26)23(14)2)16-10-6-7-11-17(16)24(27)28/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyGQJFYGMCBNLWTN-IBGZPJMESA-N
MW395.42 g/mol
LogP3.35
Rot. Bonds6

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

2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1267946) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1267946
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C
InChIInChI=1S/C21H21N3O5/c1-14-18(20(25)29-13-12-15-8-4-3-5-9-15)19(22-21(26)23(14)2)16-10-6-7-11-17(16)24(27)28/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyGQJFYGMCBNLWTN-IBGZPJMESA-N
XLogP3.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.35
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

2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3786544
2-phenylethyl (6S)-3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 1018864
2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274
2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983275
[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1237863
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1267946) is 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C.
What is the InChIKey of 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GQJFYGMCBNLWTN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-18(20(25)29-13-12-15-8-4-3-5-9-15)19(22-21(26)23(14)2)16-10-6-7-11-17(16)24(27)28/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1267946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).