2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide

C28H33FN4O3 — CID 10217678

IUPAC2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CC[N+](C)(C)[O-])C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O3/c1-4-25(31(17-18-33(2,3)36)27(34)21-13-15-22(29)16-14-21)26-30-24-12-8-11-23(24)28(35)32(26)19-20-9-6-5-7-10-20/h5-7,9-10,13-16,25H,4,8,11-12,17-19H2,1-3H3
InChIKeyGEQDWFPSVSMNLE-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.09
Rot. Bonds9

About 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide

2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide (PubChem CID 10217678) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
PubChem CID10217678
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CC[N+](C)(C)[O-])C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O3/c1-4-25(31(17-18-33(2,3)36)27(34)21-13-15-22(29)16-14-21)26-30-24-12-8-11-23(24)28(35)32(26)19-20-9-6-5-7-10-20/h5-7,9-10,13-16,25H,4,8,11-12,17-19H2,1-3H3
InChIKeyGEQDWFPSVSMNLE-UHFFFAOYSA-N
XLogP4.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide 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

N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383
2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10031312
2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
CID 10029678
N-(2-aminoethyl)-N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluorobenzamide
CID 10367699
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 10346007
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-fluoro-N-propylbenzamide
CID 42712056
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10074307
N-[1-(1-benzyl-5-methoxy-6-oxopyrimidin-2-yl)propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10479025
3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10127484
N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride
CID 68818697
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide (CID 10217678) is 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide is CCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CC[N+](C)(C)[O-])C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The InChIKey is GEQDWFPSVSMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-4-25(31(17-18-33(2,3)36)27(34)21-13-15-22(29)16-14-21)26-30-24-12-8-11-23(24)28(35)32(26)19-20-9-6-5-7-10-20/h5-7,9-10,13-16,25H,4,8,11-12,17-19H2,1-3H3.
What are the key properties of 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?
2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 492.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10217678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).