3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide

C28H35ClFN3O2 — CID 123815466

IUPAC3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide
SMILESCCCC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cccc(Cl)c3)c2)C(C(C)CC)=N1
InChIInChI=1S/C28H35ClFN3O2/c1-6-11-28(5)16-25(34)33(26(32-28)18(3)7-2)17-20-12-22(15-24(30)13-20)27(35)31-19(4)21-9-8-10-23(29)14-21/h8-10,12-15,18-19H,6-7,11,16-17H2,1-5H3,(H,31,35)
InChIKeyVJBQBGCHEKQXIW-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.71
Rot. Bonds9

About 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide

3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide (PubChem CID 123815466) has the molecular formula C28H35ClFN3O2 and a molecular weight of 500.06 g/mol. Its IUPAC name is 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide
PubChem CID123815466
Molecular FormulaC28H35ClFN3O2
Molecular Weight500.06 g/mol
Exact Mass499.24
IUPAC Name3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide
SMILESCCCC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cccc(Cl)c3)c2)C(C(C)CC)=N1
InChIInChI=1S/C28H35ClFN3O2/c1-6-11-28(5)16-25(34)33(26(32-28)18(3)7-2)17-20-12-22(15-24(30)13-20)27(35)31-19(4)21-9-8-10-23(29)14-21/h8-10,12-15,18-19H,6-7,11,16-17H2,1-5H3,(H,31,35)
InChIKeyVJBQBGCHEKQXIW-UHFFFAOYSA-N
XLogP6.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide 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

3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
CID 78165022
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
N-[1-(3-chlorophenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 42905870
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4,5-triethoxybenzamide
CID 7944603
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
CID 130357355
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 51881405
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213045
3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide
CID 123649482
N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907996
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide?
The IUPAC name of 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide (CID 123815466) is 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide?
The canonical SMILES for 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide is CCCC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cccc(Cl)c3)c2)C(C(C)CC)=N1.
What is the InChIKey of 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide?
The InChIKey is VJBQBGCHEKQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN3O2/c1-6-11-28(5)16-25(34)33(26(32-28)18(3)7-2)17-20-12-22(15-24(30)13-20)27(35)31-19(4)21-9-8-10-23(29)14-21/h8-10,12-15,18-19H,6-7,11,16-17H2,1-5H3,(H,31,35).
What are the key properties of 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide?
3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide has a molecular weight of 500.06 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 123815466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).