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

C26H30ClN3O2 — CID 158640988

IUPAC4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)(C)C(=O)CCc1ccc(Cl)c(-c2nc(-c3cccc(C(C)(C)C)c3)nc(=O)[nH]2)c1
InChIInChI=1S/C26H30ClN3O2/c1-25(2,3)18-9-7-8-17(15-18)22-28-23(30-24(32)29-22)19-14-16(10-12-20(19)27)11-13-21(31)26(4,5)6/h7-10,12,14-15H,11,13H2,1-6H3,(H,28,29,30,32)
InChIKeyIAJNKXSMQLGRTQ-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.00
Rot. Bonds5

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

4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 158640988) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID158640988
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)(C)C(=O)CCc1ccc(Cl)c(-c2nc(-c3cccc(C(C)(C)C)c3)nc(=O)[nH]2)c1
InChIInChI=1S/C26H30ClN3O2/c1-25(2,3)18-9-7-8-17(15-18)22-28-23(30-24(32)29-22)19-14-16(10-12-20(19)27)11-13-21(31)26(4,5)6/h7-10,12,14-15H,11,13H2,1-6H3,(H,28,29,30,32)
InChIKeyIAJNKXSMQLGRTQ-UHFFFAOYSA-N
XLogP6.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 159268011
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
(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 137053331
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
CID 137159777
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 137053333
N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965048
N-[[4-chloro-3-[4-[3-(2-methoxypropan-2-yl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159727
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-[(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-[4-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one (CID 158640988) is 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one is CC(C)(C)C(=O)CCc1ccc(Cl)c(-c2nc(-c3cccc(C(C)(C)C)c3)nc(=O)[nH]2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is IAJNKXSMQLGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-25(2,3)18-9-7-8-17(15-18)22-28-23(30-24(32)29-22)19-14-16(10-12-20(19)27)11-13-21(31)26(4,5)6/h7-10,12,14-15H,11,13H2,1-6H3,(H,28,29,30,32).
What are the key properties of 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one?
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 452.00 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 158640988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).