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

C16H19N3O6 — CID 819350

IUPAC2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C16H19N3O6/c1-8(2)7-25-15(21)13-9(3)17-16(22)18-14(13)10-4-5-12(20)11(6-10)19(23)24/h4-6,8,14,20H,7H2,1-3H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyJQXBFRJZWIJHFT-CQSZACIVSA-N
MW349.34 g/mol
LogP2.13
Rot. Bonds5

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

2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 819350) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID819350
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C16H19N3O6/c1-8(2)7-25-15(21)13-9(3)17-16(22)18-14(13)10-4-5-12(20)11(6-10)19(23)24/h4-6,8,14,20H,7H2,1-3H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyJQXBFRJZWIJHFT-CQSZACIVSA-N
XLogP2.13
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.13
H-Bond Donors ≤ 53
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23829545
[(2S)-2-methylpentyl] (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088979
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 4753404
(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099518
2-methylpropyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651648
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
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 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 819350) is 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JQXBFRJZWIJHFT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-8(2)7-25-15(21)13-9(3)17-16(22)18-14(13)10-4-5-12(20)11(6-10)19(23)24/h4-6,8,14,20H,7H2,1-3H3,(H2,17,18,22)/t14-/m1/s1.
What are the key properties of 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 819350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).