1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H15FN4O — CID 112865643

IUPAC1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1
InChIInChI=1S/C18H15FN4O/c1-12(24)13-5-4-6-14(9-13)22-17-10-18(21-11-20-17)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyBSTPZGRWMDXENN-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.31
Rot. Bonds5

About 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112865643) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112865643
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1
InChIInChI=1S/C18H15FN4O/c1-12(24)13-5-4-6-14(9-13)22-17-10-18(21-11-20-17)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyBSTPZGRWMDXENN-UHFFFAOYSA-N
XLogP4.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865645
1-[3-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877826
1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866661
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-(4-acetylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357824
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
1-[3-[[6-(N-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865016
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112865643) is 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is BSTPZGRWMDXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-12(24)13-5-4-6-14(9-13)22-17-10-18(21-11-20-17)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 322.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112865643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).