(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

C16H21N3O5 — CID 819339

IUPAC(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCCOc1ccc([C@@H]2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1OC
InChIInChI=1S/C16H21N3O5/c1-6-24-12-8-7-11(9-13(12)23-5)15-14(19(21)22)10(2)17(3)16(20)18(15)4/h7-9,15H,6H2,1-5H3/t15-/m1/s1
InChIKeyAPQSBIWSPAOSRK-OAHLLOKOSA-N
MW335.36 g/mol
LogP2.64
Rot. Bonds5

About (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (PubChem CID 819339) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
PubChem CID819339
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCCOc1ccc([C@@H]2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1OC
InChIInChI=1S/C16H21N3O5/c1-6-24-12-8-7-11(9-13(12)23-5)15-14(19(21)22)10(2)17(3)16(20)18(15)4/h7-9,15H,6H2,1-5H3/t15-/m1/s1
InChIKeyAPQSBIWSPAOSRK-OAHLLOKOSA-N
XLogP2.64
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.64
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 (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one 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

4-(4-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
CID 3097330
6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 3396534
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822634
1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
CID 54119529
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
4-amino-5-(4-ethoxy-3-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 82193026
(2S)-2-(4-ethoxy-3-methoxyphenyl)aziridine
CID 55263976
5-(3-hydroxy-4-methoxyphenyl)-1,3-dimethylimidazolidine-2,4-dione
CID 82119257
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595903
3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 21177711
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143691

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The IUPAC name of (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (CID 819339) is (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.
What is the SMILES notation for (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The canonical SMILES for (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is CCOc1ccc([C@@H]2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1OC.
What is the InChIKey of (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The InChIKey is APQSBIWSPAOSRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-6-24-12-8-7-11(9-13(12)23-5)15-14(19(21)22)10(2)17(3)16(20)18(15)4/h7-9,15H,6H2,1-5H3/t15-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is sourced from PubChem (CID 819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).