6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one

C25H28ClN3O2 — CID 159268011

IUPAC6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
SMILESCC(C)c1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)cc1
InChIInChI=1S/C25H28ClN3O2/c1-15(2)17-8-10-18(11-9-17)22-27-23(29-24(31)28-22)19-14-16(6-12-20(19)26)7-13-21(30)25(3,4)5/h6,8-12,14-15H,7,13H2,1-5H3,(H,27,28,29,31)
InChIKeyKXISIKAZAFIZIF-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.82
Rot. Bonds6

About 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 159268011) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID159268011
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
SMILESCC(C)c1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)cc1
InChIInChI=1S/C25H28ClN3O2/c1-15(2)17-8-10-18(11-9-17)22-27-23(29-24(31)28-22)19-14-16(6-12-20(19)26)7-13-21(30)25(3,4)5/h6,8-12,14-15H,7,13H2,1-5H3,(H,27,28,29,31)
InChIKeyKXISIKAZAFIZIF-UHFFFAOYSA-N
XLogP5.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one 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

4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
CID 157459232
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-(4-propoxyphenyl)-1H-1,3,5-triazin-2-one
CID 158102368
N-[[4-chloro-3-[6-oxo-4-(4-propan-2-yloxyphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965052
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 159672662
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 158566481
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
CID 159398138
(2R)-N-[[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 136965053
N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136965018
N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965048

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one (CID 159268011) is 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one is CC(C)c1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)cc1.
What is the InChIKey of 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is KXISIKAZAFIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-15(2)17-8-10-18(11-9-17)22-27-23(29-24(31)28-22)19-14-16(6-12-20(19)26)7-13-21(30)25(3,4)5/h6,8-12,14-15H,7,13H2,1-5H3,(H,27,28,29,31).
What are the key properties of 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 437.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 159268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).