2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one

C29H33F3N4O — CID 90732306

IUPAC2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one
SMILES[H]/N=C(\Cc1cccc(C(C)C(C)C(=O)C(C)C(C)c2cccc(C(F)(F)F)c2)c1)c1c(C)ncnc1N
InChIInChI=1S/C29H33F3N4O/c1-16(18(3)27(37)19(4)17(2)23-10-7-11-24(14-23)29(30,31)32)22-9-6-8-21(12-22)13-25(33)26-20(5)35-15-36-28(26)34/h6-12,14-19,33H,13H2,1-5H3,(H2,34,35,36)/b33-25+
InChIKeyBULFGKNOAUTACI-INKHBPHZSA-N
MW510.60 g/mol
LogP6.75
Rot. Bonds9

About 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one

2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one (PubChem CID 90732306) has the molecular formula C29H33F3N4O and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one.

Molecular Properties

Compound Name2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one
PubChem CID90732306
Molecular FormulaC29H33F3N4O
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one
SMILES[H]/N=C(\Cc1cccc(C(C)C(C)C(=O)C(C)C(C)c2cccc(C(F)(F)F)c2)c1)c1c(C)ncnc1N
InChIInChI=1S/C29H33F3N4O/c1-16(18(3)27(37)19(4)17(2)23-10-7-11-24(14-23)29(30,31)32)22-9-6-8-21(12-22)13-25(33)26-20(5)35-15-36-28(26)34/h6-12,14-19,33H,13H2,1-5H3,(H2,34,35,36)/b33-25+
InChIKeyBULFGKNOAUTACI-INKHBPHZSA-N
XLogP6.75
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one?
The IUPAC name of 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one (CID 90732306) is 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one.
What is the SMILES notation for 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one?
The canonical SMILES for 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one is [H]/N=C(\Cc1cccc(C(C)C(C)C(=O)C(C)C(C)c2cccc(C(F)(F)F)c2)c1)c1c(C)ncnc1N.
What is the InChIKey of 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one?
The InChIKey is BULFGKNOAUTACI-INKHBPHZSA-N. The full InChI is InChI=1S/C29H33F3N4O/c1-16(18(3)27(37)19(4)17(2)23-10-7-11-24(14-23)29(30,31)32)22-9-6-8-21(12-22)13-25(33)26-20(5)35-15-36-28(26)34/h6-12,14-19,33H,13H2,1-5H3,(H2,34,35,36)/b33-25+.
What are the key properties of 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one?
2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one has a molecular weight of 510.60 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-amino-6-methylpyrimidin-5-yl)-2-iminoethyl]phenyl]-3,5-dimethyl-6-[3-(trifluoromethyl)phenyl]heptan-4-one is sourced from PubChem (CID 90732306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).