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

C20H18N3O6- — CID 6981657

IUPAC4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19N3O6/c1-11-3-5-13(6-4-11)10-29-19(25)17-12(2)21-20(26)22-18(17)14-7-8-16(24)15(9-14)23(27)28/h3-9,18,24H,10H2,1-2H3,(H2,21,22,26)/p-1/t18-/m0/s1
InChIKeyCAXBMMDDYJGQBV-SFHVURJKSA-M
MW396.38 g/mol
LogP2.35
Rot. Bonds5

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

4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (PubChem CID 6981657) has the molecular formula C20H18N3O6- and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
PubChem CID6981657
Molecular FormulaC20H18N3O6-
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19N3O6/c1-11-3-5-13(6-4-11)10-29-19(25)17-12(2)21-20(26)22-18(17)14-7-8-16(24)15(9-14)23(27)28/h3-9,18,24H,10H2,1-2H3,(H2,21,22,26)/p-1/t18-/m0/s1
InChIKeyCAXBMMDDYJGQBV-SFHVURJKSA-M
XLogP2.35
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.35
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-[(4R)-5-(2-ethylsulfanylethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7088214
4-[(4S)-6-methyl-5-(2-methylsulfanylethoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7102824
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 4753404
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045
(4-methylphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131429
(4-methylphenyl)methyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854571
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The IUPAC name of 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (CID 6981657) is 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.
What is the SMILES notation for 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The canonical SMILES for 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The InChIKey is CAXBMMDDYJGQBV-SFHVURJKSA-M. The full InChI is InChI=1S/C20H19N3O6/c1-11-3-5-13(6-4-11)10-29-19(25)17-12(2)21-20(26)22-18(17)14-7-8-16(24)15(9-14)23(27)28/h3-9,18,24H,10H2,1-2H3,(H2,21,22,26)/p-1/t18-/m0/s1.
What are the key properties of 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate has a molecular weight of 396.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is sourced from PubChem (CID 6981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).