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

C16H19N3O7 — CID 110843765

IUPACmethyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])cc(OC)c2O)NC(=O)N1
InChIInChI=1S/C16H19N3O7/c1-4-5-10-12(15(21)26-3)13(18-16(22)17-10)9-6-8(19(23)24)7-11(25-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,17,18,22)
InChIKeyFSARJEUZIZLKTK-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.89
Rot. Bonds6

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

methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843765) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843765
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Namemethyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])cc(OC)c2O)NC(=O)N1
InChIInChI=1S/C16H19N3O7/c1-4-5-10-12(15(21)26-3)13(18-16(22)17-10)9-6-8(19(23)24)7-11(25-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,17,18,22)
InChIKeyFSARJEUZIZLKTK-UHFFFAOYSA-N
XLogP1.89
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845234
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843787
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843424
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
methyl (4S)-4-(3-bromo-2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7348945
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl 4-(3-methoxy-2-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843564
ethyl 6-ethyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843777

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843765) is methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])cc(OC)c2O)NC(=O)N1.
What is the InChIKey of methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FSARJEUZIZLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-4-5-10-12(15(21)26-3)13(18-16(22)17-10)9-6-8(19(23)24)7-11(25-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,17,18,22).
What are the key properties of methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).