methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate

C18H19N3O7 — CID 68882882

IUPACmethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C18H19N3O7/c1-18(2,3)17(24)28-13-12(16(23)27-5)19-14(20(4)15(13)22)10-7-6-8-11(9-10)21(25)26/h6-9H,1-5H3
InChIKeyZNCDYYSIXIXKDC-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.09
Rot. Bonds4

About methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate

methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate (PubChem CID 68882882) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate
PubChem CID68882882
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C18H19N3O7/c1-18(2,3)17(24)28-13-12(16(23)27-5)19-14(20(4)15(13)22)10-7-6-8-11(9-10)21(25)26/h6-9H,1-5H3
InChIKeyZNCDYYSIXIXKDC-UHFFFAOYSA-N
XLogP2.09
TPSA130.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate
CID 68883705
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 18323149
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate (CID 68882882) is methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)n(C)c(=O)c1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate?
The InChIKey is ZNCDYYSIXIXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-18(2,3)17(24)28-13-12(16(23)27-5)19-14(20(4)15(13)22)10-7-6-8-11(9-10)21(25)26/h6-9H,1-5H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 68882882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).