4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one

C21H22F3N3O — CID 146944638

IUPAC4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H22F3N3O/c1-15(11-16(2)28)12-18-6-3-17(4-7-18)5-8-19-13-26-20(27-14-19)25-10-9-21(22,23)24/h3-4,6-7,13-15H,9-12H2,1-2H3,(H,25,26,27)
InChIKeyAHOCMRYOVVEHFN-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.40
Rot. Bonds7

About 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one

4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one (PubChem CID 146944638) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
PubChem CID146944638
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H22F3N3O/c1-15(11-16(2)28)12-18-6-3-17(4-7-18)5-8-19-13-26-20(27-14-19)25-10-9-21(22,23)24/h3-4,6-7,13-15H,9-12H2,1-2H3,(H,25,26,27)
InChIKeyAHOCMRYOVVEHFN-UHFFFAOYSA-N
XLogP4.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635165
N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
CID 160567338
N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635520
4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
CID 160999279
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
N-cyclopentyl-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
CID 158011369
5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
CID 162126818
N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
CID 158464046
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one?
The IUPAC name of 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one (CID 146944638) is 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one.
What is the SMILES notation for 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one?
The canonical SMILES for 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one is CC(=O)CC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1.
What is the InChIKey of 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one?
The InChIKey is AHOCMRYOVVEHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-15(11-16(2)28)12-18-6-3-17(4-7-18)5-8-19-13-26-20(27-14-19)25-10-9-21(22,23)24/h3-4,6-7,13-15H,9-12H2,1-2H3,(H,25,26,27).
What are the key properties of 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one?
4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one has a molecular weight of 389.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one is sourced from PubChem (CID 146944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).