4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate

C17H20N3O6- — CID 4753404

IUPAC4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCCC(C)C)C(c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C17H21N3O6/c1-9(2)6-7-26-16(22)14-10(3)18-17(23)19-15(14)11-4-5-13(21)12(8-11)20(24)25/h4-5,8-9,15,21H,6-7H2,1-3H3,(H2,18,19,23)/p-1
InChIKeyPBLQGVWBSXMKLU-UHFFFAOYSA-M
MW362.36 g/mol
LogP1.89
Rot. Bonds6

About 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate

4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (PubChem CID 4753404) has the molecular formula C17H20N3O6- and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
PubChem CID4753404
Molecular FormulaC17H20N3O6-
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCCC(C)C)C(c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C17H21N3O6/c1-9(2)6-7-26-16(22)14-10(3)18-17(23)19-15(14)11-4-5-13(21)12(8-11)20(24)25/h4-5,8-9,15,21H,6-7H2,1-3H3,(H2,18,19,23)/p-1
InChIKeyPBLQGVWBSXMKLU-UHFFFAOYSA-M
XLogP1.89
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(4S)-6-methyl-5-(2-methylsulfanylethoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7102824
4-[(4R)-5-(2-ethylsulfanylethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7088214
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045
4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 6981657
3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1355681
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
3-methylbutyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103243
[(2S)-2-methylpentyl] (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088979
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The IUPAC name of 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (CID 4753404) is 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.
What is the SMILES notation for 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The canonical SMILES for 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is CC1=C(C(=O)OCCC(C)C)C(c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The InChIKey is PBLQGVWBSXMKLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O6/c1-9(2)6-7-26-16(22)14-10(3)18-17(23)19-15(14)11-4-5-13(21)12(8-11)20(24)25/h4-5,8-9,15,21H,6-7H2,1-3H3,(H2,18,19,23)/p-1.
What are the key properties of 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate has a molecular weight of 362.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is sourced from PubChem (CID 4753404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).