methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate

C22H22N4O7 — CID 153449399

IUPACmethyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate
SMILESCOCCOc1ccc(Oc2nc(Nc3cccc([N+](=O)[O-])c3)nc(C)c2C(=O)OC)cc1
InChIInChI=1S/C22H22N4O7/c1-14-19(21(27)31-3)20(33-18-9-7-17(8-10-18)32-12-11-30-2)25-22(23-14)24-15-5-4-6-16(13-15)26(28)29/h4-10,13H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyXZHWCTYHJLIBQM-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.04
Rot. Bonds10

About methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate

methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate (PubChem CID 153449399) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate
PubChem CID153449399
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Namemethyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate
SMILESCOCCOc1ccc(Oc2nc(Nc3cccc([N+](=O)[O-])c3)nc(C)c2C(=O)OC)cc1
InChIInChI=1S/C22H22N4O7/c1-14-19(21(27)31-3)20(33-18-9-7-17(8-10-18)32-12-11-30-2)25-22(23-14)24-15-5-4-6-16(13-15)26(28)29/h4-10,13H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyXZHWCTYHJLIBQM-UHFFFAOYSA-N
XLogP4.04
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
CID 68651093
dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
CID 14580326
3-[2-(4-methoxyphenoxy)ethyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 78840441
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
methyl 5-(3-nitrophenoxy)pyridine-2-carboxylate
CID 58968821
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate (CID 153449399) is methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate is COCCOc1ccc(Oc2nc(Nc3cccc([N+](=O)[O-])c3)nc(C)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate?
The InChIKey is XZHWCTYHJLIBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-14-19(21(27)31-3)20(33-18-9-7-17(8-10-18)32-12-11-30-2)25-22(23-14)24-15-5-4-6-16(13-15)26(28)29/h4-10,13H,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate?
methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methoxyethoxy)phenoxy]-6-methyl-2-(3-nitroanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 153449399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).