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

C18H14ClFN4O — CID 58318791

IUPAC1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone
SMILESCN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2cccc(F)n2)c1
InChIInChI=1S/C18H14ClFN4O/c1-24(16-9-21-11-22-10-16)15-6-12(5-13(19)7-15)17(25)8-14-3-2-4-18(20)23-14/h2-7,9-11H,8H2,1H3
InChIKeyIANHPGQMIMLFAS-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.86
Rot. Bonds5

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

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone (PubChem CID 58318791) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone
PubChem CID58318791
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone
SMILESCN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2cccc(F)n2)c1
InChIInChI=1S/C18H14ClFN4O/c1-24(16-9-21-11-22-10-16)15-6-12(5-13(19)7-15)17(25)8-14-3-2-4-18(20)23-14/h2-7,9-11H,8H2,1H3
InChIKeyIANHPGQMIMLFAS-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

Pyrimidine-4-carboxamide, 65
CID 44520946
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
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide (A1)
CID 76401482
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 56666999
1-[3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]phenyl]ethanone
CID 14347154
1-[2-Fluoro-5-[[6-methyl-2-(3-pyridyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 78319454
3-Chloro-N-(6-chloro-4-(methyl(pyrimidin-5-yl)amino)pyridin-2-yl)benzamide
CID 51038160
3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
CID 58349104
3-chloro-N-[2-[methyl(pyrimidin-5-yl)amino]-4-pyridinyl]benzamide
CID 58349116
3-chloro-N-[5-[methyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
CID 58349153

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone (CID 58318791) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone is CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2cccc(F)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The InChIKey is IANHPGQMIMLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-24(16-9-21-11-22-10-16)15-6-12(5-13(19)7-15)17(25)8-14-3-2-4-18(20)23-14/h2-7,9-11H,8H2,1H3.
What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone?
1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)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 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 58318791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).