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

C20H18N3O7- — CID 7219045

IUPAC4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19N3O7/c1-12-17(19(25)30-10-9-29-14-5-3-2-4-6-14)18(22-20(26)21-12)13-7-8-16(24)15(11-13)23(27)28/h2-8,11,18,24H,9-10H2,1H3,(H2,21,22,26)/p-1/t18-/m0/s1
InChIKeyFSZMQNDQHGDUOZ-SFHVURJKSA-M
MW412.38 g/mol
LogP1.92
Rot. Bonds7

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

4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (PubChem CID 7219045) has the molecular formula C20H18N3O7- and a molecular weight of 412.38 g/mol. Its IUPAC name is 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
PubChem CID7219045
Molecular FormulaC20H18N3O7-
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19N3O7/c1-12-17(19(25)30-10-9-29-14-5-3-2-4-6-14)18(22-20(26)21-12)13-7-8-16(24)15(11-13)23(27)28/h2-8,11,18,24H,9-10H2,1H3,(H2,21,22,26)/p-1/t18-/m0/s1
InChIKeyFSZMQNDQHGDUOZ-SFHVURJKSA-M
XLogP1.92
TPSA142.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
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-[(4R)-5-(2-ethylsulfanylethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7088214
2-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476
4-[(4S)-6-methyl-5-[(4-methylphenyl)methoxycarbonyl]-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 6981657
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The IUPAC name of 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate (CID 7219045) is 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate.
What is the SMILES notation for 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The canonical SMILES for 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
The InChIKey is FSZMQNDQHGDUOZ-SFHVURJKSA-M. The full InChI is InChI=1S/C20H19N3O7/c1-12-17(19(25)30-10-9-29-14-5-3-2-4-6-14)18(22-20(26)21-12)13-7-8-16(24)15(11-13)23(27)28/h2-8,11,18,24H,9-10H2,1H3,(H2,21,22,26)/p-1/t18-/m0/s1.
What are the key properties of 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate?
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate has a molecular weight of 412.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate is sourced from PubChem (CID 7219045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).