methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21N3O7 — CID 110844342

IUPACmethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C17H21N3O7/c1-5-6-10-14(16(21)27-4)15(19-17(22)18-10)9-7-12(25-2)13(26-3)8-11(9)20(23)24/h7-8,15H,5-6H2,1-4H3,(H2,18,19,22)
InChIKeyWXSUKIIIGAWKBE-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.19
Rot. Bonds7

About methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844342) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844342
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Namemethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C17H21N3O7/c1-5-6-10-14(16(21)27-4)15(19-17(22)18-10)9-7-12(25-2)13(26-3)8-11(9)20(23)24/h7-8,15H,5-6H2,1-4H3,(H2,18,19,22)
InChIKeyWXSUKIIIGAWKBE-UHFFFAOYSA-N
XLogP2.19
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370
propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844338
methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843765
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843787
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845234
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845478
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
methyl 4-(3-methoxy-2-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843564

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844342) is methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)N1.
What is the InChIKey of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WXSUKIIIGAWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-5-6-10-14(16(21)27-4)15(19-17(22)18-10)9-7-12(25-2)13(26-3)8-11(9)20(23)24/h7-8,15H,5-6H2,1-4H3,(H2,18,19,22).
What are the key properties of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).