2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone

C21H16ClN3O — CID 58337511

IUPAC2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone
SMILESC#Cc1cccc(C(=O)Cc2ccc(Cl)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/C21H16ClN3O/c1-3-15-5-4-6-17(9-15)21(26)11-16-7-8-19(22)20(10-16)25(2)18-12-23-14-24-13-18/h1,4-10,12-14H,11H2,2H3
InChIKeyIXLWCNCBHBRTLG-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.30
Rot. Bonds5

About 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone

2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone (PubChem CID 58337511) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone
PubChem CID58337511
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone
SMILESC#Cc1cccc(C(=O)Cc2ccc(Cl)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/C21H16ClN3O/c1-3-15-5-4-6-17(9-15)21(26)11-16-7-8-19(22)20(10-16)25(2)18-12-23-14-24-13-18/h1,4-10,12-14H,11H2,2H3
InChIKeyIXLWCNCBHBRTLG-UHFFFAOYSA-N
XLogP4.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone
CID 123874190
2-(3-chloro-4-fluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 103042833
1-(3-chloro-4-iodophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 103214014
3-chloro-N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]benzamide
CID 58337731
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
CID 157295677
2-(4-bromophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105078998
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
N-[6-chloro-4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-3-cyanobenzamide
CID 58349166
2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105083774
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
2-(4-bromophenyl)-1-(4-chloro-3-methylphenyl)ethanone
CID 113397199
2-(3-aminophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 116577263

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone?
The IUPAC name of 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone (CID 58337511) is 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone?
The canonical SMILES for 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone is C#Cc1cccc(C(=O)Cc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.
What is the InChIKey of 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone?
The InChIKey is IXLWCNCBHBRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c1-3-15-5-4-6-17(9-15)21(26)11-16-7-8-19(22)20(10-16)25(2)18-12-23-14-24-13-18/h1,4-10,12-14H,11H2,2H3.
What are the key properties of 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone?
2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone has a molecular weight of 361.83 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone is sourced from PubChem (CID 58337511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).