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

C17H21N3O7 — CID 110843787

IUPACmethyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C17H21N3O7/c1-4-5-6-10-13(16(22)27-3)14(19-17(23)18-10)9-7-11(20(24)25)15(21)12(8-9)26-2/h7-8,14,21H,4-6H2,1-3H3,(H2,18,19,23)
InChIKeyAWMSSPBPLLQIMQ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.28
Rot. Bonds7

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

methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843787) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843787
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Namemethyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C17H21N3O7/c1-4-5-6-10-13(16(22)27-3)14(19-17(23)18-10)9-7-11(20(24)25)15(21)12(8-9)26-2/h7-8,14,21H,4-6H2,1-3H3,(H2,18,19,23)
InChIKeyAWMSSPBPLLQIMQ-UHFFFAOYSA-N
XLogP2.28
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
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'}

Analyze methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100
ethyl 6-ethyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843777
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843765
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843787) is methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AWMSSPBPLLQIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-4-5-6-10-13(16(22)27-3)14(19-17(23)18-10)9-7-11(20(24)25)15(21)12(8-9)26-2/h7-8,14,21H,4-6H2,1-3H3,(H2,18,19,23).
What are the key properties of methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).