2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone

C18H14ClFN4O — CID 58318730

IUPAC2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone
SMILESCN(c1cncnc1)c1cc(C(=O)Cc2cccc(Cl)n2)ccc1F
InChIInChI=1S/C18H14ClFN4O/c1-24(14-9-21-11-22-10-14)16-7-12(5-6-15(16)20)17(25)8-13-3-2-4-18(19)23-13/h2-7,9-11H,8H2,1H3
InChIKeyQHEKRHGAVDFYQQ-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.86
Rot. Bonds5

About 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone

2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone (PubChem CID 58318730) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone
PubChem CID58318730
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone
SMILESCN(c1cncnc1)c1cc(C(=O)Cc2cccc(Cl)n2)ccc1F
InChIInChI=1S/C18H14ClFN4O/c1-24(14-9-21-11-22-10-14)16-7-12(5-6-15(16)20)17(25)8-13-3-2-4-18(19)23-13/h2-7,9-11H,8H2,1H3
InChIKeyQHEKRHGAVDFYQQ-UHFFFAOYSA-N
XLogP3.86
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
13-[2-(3-Azidophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470749
13-[2-(3-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470757
Pyrimidine-4-carboxamide, 65
CID 44520946
Pyrimidine-4-carboxamide, 63
CID 44520945
Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
7-(3-chlorophenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 665827
2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 57388978
[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281547
4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610439
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide (A1)
CID 76401482

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone (CID 58318730) is 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone is CN(c1cncnc1)c1cc(C(=O)Cc2cccc(Cl)n2)ccc1F.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone?
The InChIKey is QHEKRHGAVDFYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-24(14-9-21-11-22-10-14)16-7-12(5-6-15(16)20)17(25)8-13-3-2-4-18(19)23-13/h2-7,9-11H,8H2,1H3.
What are the key properties of 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone?
2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone has a molecular weight of 356.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-1-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone is sourced from PubChem (CID 58318730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).