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

C20H19N3O5 — CID 3095888

IUPACmethyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5/c1-13-17(19(24)28-2)18(15-10-6-7-11-16(15)23(26)27)21-20(25)22(13)12-14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3,(H,21,25)
InChIKeyGVADSEAAFZHNBM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.31
Rot. Bonds5

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

methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3095888) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3095888
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namemethyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5/c1-13-17(19(24)28-2)18(15-10-6-7-11-16(15)23(26)27)21-20(25)22(13)12-14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3,(H,21,25)
InChIKeyGVADSEAAFZHNBM-UHFFFAOYSA-N
XLogP3.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3095888) is methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GVADSEAAFZHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13-17(19(24)28-2)18(15-10-6-7-11-16(15)23(26)27)21-20(25)22(13)12-14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3095888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).