N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine

C29H34FN5O3 — CID 144998406

IUPACN-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
SMILESC/N=C(/c1ccc(C(=O)N(C)CC(N)=O)cc1C)C1CC1.CCOc1ccc(F)c(-c2cnc(C)nc2)c1
InChIInChI=1S/C16H21N3O2.C13H13FN2O/c1-10-8-12(16(21)19(3)9-14(17)20)6-7-13(10)15(18-2)11-4-5-11;1-3-17-11-4-5-13(14)12(6-11)10-7-15-9(2)16-8-10/h6-8,11H,4-5,9H2,1-3H3,(H2,17,20);4-8H,3H2,1-2H3/b18-15+;
InChIKeyRGHQIZSEIHLQOQ-FLNCGGNMSA-N
MW519.62 g/mol
LogP4.37
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine

N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine (PubChem CID 144998406) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
PubChem CID144998406
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC NameN-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
SMILESC/N=C(/c1ccc(C(=O)N(C)CC(N)=O)cc1C)C1CC1.CCOc1ccc(F)c(-c2cnc(C)nc2)c1
InChIInChI=1S/C16H21N3O2.C13H13FN2O/c1-10-8-12(16(21)19(3)9-14(17)20)6-7-13(10)15(18-2)11-4-5-11;1-3-17-11-4-5-13(14)12(6-11)10-7-15-9(2)16-8-10/h6-8,11H,4-5,9H2,1-3H3,(H2,17,20);4-8H,3H2,1-2H3/b18-15+;
InChIKeyRGHQIZSEIHLQOQ-FLNCGGNMSA-N
XLogP4.37
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine (CID 144998406) is N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine is C/N=C(/c1ccc(C(=O)N(C)CC(N)=O)cc1C)C1CC1.CCOc1ccc(F)c(-c2cnc(C)nc2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine?
The InChIKey is RGHQIZSEIHLQOQ-FLNCGGNMSA-N. The full InChI is InChI=1S/C16H21N3O2.C13H13FN2O/c1-10-8-12(16(21)19(3)9-14(17)20)6-7-13(10)15(18-2)11-4-5-11;1-3-17-11-4-5-13(14)12(6-11)10-7-15-9(2)16-8-10/h6-8,11H,4-5,9H2,1-3H3,(H2,17,20);4-8H,3H2,1-2H3/b18-15+;.
What are the key properties of N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine?
N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine has a molecular weight of 519.62 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-(C-cyclopropyl-N-methylcarbonimidoyl)-N,3-dimethylbenzamide;5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine is sourced from PubChem (CID 144998406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).