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

C18H15BrN4O — CID 112904442

IUPAC1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H15BrN4O/c1-12(24)13-3-2-4-16(11-13)22-18-20-10-9-17(23-18)21-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyAAAISJKAPLPAAH-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.93
Rot. Bonds5

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

1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112904442) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112904442
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H15BrN4O/c1-12(24)13-3-2-4-16(11-13)22-18-20-10-9-17(23-18)21-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyAAAISJKAPLPAAH-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-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112904442) is 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nccc(Nc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is AAAISJKAPLPAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-12(24)13-3-2-4-16(11-13)22-18-20-10-9-17(23-18)21-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[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-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).