ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate

C18H20N4O5 — CID 132531713

IUPACethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c1-3-27-17(23)15-12(2)19-18(21-8-10-26-11-9-21)20-16(15)13-4-6-14(7-5-13)22(24)25/h4-7H,3,8-11H2,1-2H3
InChIKeyAIDQWFIJIOBZHW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.37
Rot. Bonds5

About ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate

ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate (PubChem CID 132531713) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate
PubChem CID132531713
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c1-3-27-17(23)15-12(2)19-18(21-8-10-26-11-9-21)20-16(15)13-4-6-14(7-5-13)22(24)25/h4-7H,3,8-11H2,1-2H3
InChIKeyAIDQWFIJIOBZHW-UHFFFAOYSA-N
XLogP2.37
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate
CID 102102483
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
4-methyl-2-morpholin-4-yl-N-(4-nitrophenyl)pyrimidine-5-carboxamide
CID 66504049
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 155343157
methyl 2-[4-methyl-2-morpholin-4-yl-6-(4-propan-2-ylphenyl)pyrimidin-5-yl]pentanoate
CID 70795387
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
CID 57408961
CID 57408961
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate (CID 132531713) is ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate?
The InChIKey is AIDQWFIJIOBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-27-17(23)15-12(2)19-18(21-8-10-26-11-9-21)20-16(15)13-4-6-14(7-5-13)22(24)25/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 132531713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).