1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone

C19H17BrN4O — CID 112931375

IUPAC1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3cccc(Br)c3)n2)c1
InChIInChI=1S/C19H17BrN4O/c1-12-9-18(22-16-7-3-5-14(10-16)13(2)25)24-19(21-12)23-17-8-4-6-15(20)11-17/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyVOZUCKSEPFJUJA-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.24
Rot. Bonds5

About 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112931375) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112931375
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3cccc(Br)c3)n2)c1
InChIInChI=1S/C19H17BrN4O/c1-12-9-18(22-16-7-3-5-14(10-16)13(2)25)24-19(21-12)23-17-8-4-6-15(20)11-17/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyVOZUCKSEPFJUJA-UHFFFAOYSA-N
XLogP5.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112931375) is 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(C)nc(Nc3cccc(Br)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is VOZUCKSEPFJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-12-9-18(22-16-7-3-5-14(10-16)13(2)25)24-19(21-12)23-17-8-4-6-15(20)11-17/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 397.28 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112931375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).