5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate

C22H18F3N3O8 — CID 70120315

IUPAC5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OC)N=C(OC)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1(C)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H18F3N3O8/c1-22(15-13(23)9-10-14(24)17(15)25)16(19(29)34-3)18(33-2)26-20(35-4)27(22)21(30)36-12-7-5-11(6-8-12)28(31)32/h5-10H,1-4H3
InChIKeyDKGSUHIWFBTNSX-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.78
Rot. Bonds5

About 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate

5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate (PubChem CID 70120315) has the molecular formula C22H18F3N3O8 and a molecular weight of 509.39 g/mol. Its IUPAC name is 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate
PubChem CID70120315
Molecular FormulaC22H18F3N3O8
Molecular Weight509.39 g/mol
Exact Mass509.10
IUPAC Name5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OC)N=C(OC)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1(C)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H18F3N3O8/c1-22(15-13(23)9-10-14(24)17(15)25)16(19(29)34-3)18(33-2)26-20(35-4)27(22)21(30)36-12-7-5-11(6-8-12)28(31)32/h5-10H,1-4H3
InChIKeyDKGSUHIWFBTNSX-UHFFFAOYSA-N
XLogP3.78
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate 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

5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
CID 22725143
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
sodium (4-nitrophenyl) carbonate
CID 172808838
5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
CID 57146825
(4-nitrophenyl) N-(2,6-difluorobenzoyl)carbamate
CID 57286081
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770202
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
(4-nitrophenyl) N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]carbamate
CID 155749569

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate?
The IUPAC name of 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate (CID 70120315) is 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate is COC(=O)C1=C(OC)N=C(OC)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1(C)c1c(F)ccc(F)c1F.
What is the InChIKey of 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate?
The InChIKey is DKGSUHIWFBTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O8/c1-22(15-13(23)9-10-14(24)17(15)25)16(19(29)34-3)18(33-2)26-20(35-4)27(22)21(30)36-12-7-5-11(6-8-12)28(31)32/h5-10H,1-4H3.
What are the key properties of 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate?
5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate has a molecular weight of 509.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate is sourced from PubChem (CID 70120315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).