1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C18H15BrN4O — CID 112904443

IUPAC1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C18H15BrN4O/c1-12(24)13-2-6-16(7-3-13)22-18-20-11-10-17(23-18)21-15-8-4-14(19)5-9-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyGKRFFSCTCZUWHV-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.93
Rot. Bonds5

About 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112904443) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112904443
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C18H15BrN4O/c1-12(24)13-2-6-16(7-3-13)22-18-20-11-10-17(23-18)21-15-8-4-14(19)5-9-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyGKRFFSCTCZUWHV-UHFFFAOYSA-N
XLogP4.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112904443) is 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is GKRFFSCTCZUWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-12(24)13-2-6-16(7-3-13)22-18-20-11-10-17(23-18)21-15-8-4-14(19)5-9-15/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 383.25 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112904443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).