1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H14ClFN4O — CID 112865975

IUPAC1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C18H14ClFN4O/c1-11(25)12-2-4-13(5-3-12)23-17-9-18(22-10-21-17)24-14-6-7-16(20)15(19)8-14/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyZXIXHZFIYZGFTE-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.96
Rot. Bonds5

About 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112865975) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112865975
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C18H14ClFN4O/c1-11(25)12-2-4-13(5-3-12)23-17-9-18(22-10-21-17)24-14-6-7-16(20)15(19)8-14/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyZXIXHZFIYZGFTE-UHFFFAOYSA-N
XLogP4.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 70186989
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
5-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 109199519
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112865975) is 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ZXIXHZFIYZGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-11(25)12-2-4-13(5-3-12)23-17-9-18(22-10-21-17)24-14-6-7-16(20)15(19)8-14/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 356.79 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112865975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).