methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate

C15H17N3O5 — CID 748134

IUPACmethyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-6-5-7-11(8-10)18(21)22/h5-8,13H,1-4H3/t13-/m0/s1
InChIKeySARRFWRZHOHKDX-ZDUSSCGKSA-N
MW319.32 g/mol
LogP2.08
Rot. Bonds3

About methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate

methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 748134) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID748134
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-6-5-7-11(8-10)18(21)22/h5-8,13H,1-4H3/t13-/m0/s1
InChIKeySARRFWRZHOHKDX-ZDUSSCGKSA-N
XLogP2.08
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-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

methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate
CID 110273630
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate (CID 748134) is methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is SARRFWRZHOHKDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-6-5-7-11(8-10)18(21)22/h5-8,13H,1-4H3/t13-/m0/s1.
What are the key properties of methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 748134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).