1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone

C15H16ClN3O — CID 89199121

IUPAC1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
SMILESCC(C)(N)c1cccc(C(=O)Cc2ccnc(Cl)n2)c1
InChIInChI=1S/C15H16ClN3O/c1-15(2,17)11-5-3-4-10(8-11)13(20)9-12-6-7-18-14(16)19-12/h3-8H,9,17H2,1-2H3
InChIKeyLITCPLCYYQKWHZ-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone

1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone (PubChem CID 89199121) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
PubChem CID89199121
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
SMILESCC(C)(N)c1cccc(C(=O)Cc2ccnc(Cl)n2)c1
InChIInChI=1S/C15H16ClN3O/c1-15(2,17)11-5-3-4-10(8-11)13(20)9-12-6-7-18-14(16)19-12/h3-8H,9,17H2,1-2H3
InChIKeyLITCPLCYYQKWHZ-UHFFFAOYSA-N
XLogP2.75
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]phenyl]-2,6-bis(fluoromethyl)benzamide
CID 123263006
2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
CID 163769693
[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87576088
2-amino-N-(2-chloropyrimidin-4-yl)-2-phenylpropanamide
CID 116795046
2-[2-(dimethylamino)pyrimidin-4-yl]-1-phenylethanone
CID 64831288
[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87589525
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 159139712
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 112751497
2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone
CID 22321944

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone?
The IUPAC name of 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone (CID 89199121) is 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone?
The canonical SMILES for 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone is CC(C)(N)c1cccc(C(=O)Cc2ccnc(Cl)n2)c1.
What is the InChIKey of 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone?
The InChIKey is LITCPLCYYQKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-15(2,17)11-5-3-4-10(8-11)13(20)9-12-6-7-18-14(16)19-12/h3-8H,9,17H2,1-2H3.
What are the key properties of 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone?
1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone has a molecular weight of 289.77 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone is sourced from PubChem (CID 89199121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).