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

C23H26N4O — CID 112929138

IUPAC1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C23H26N4O/c1-5-17-9-7-10-18(6-2)22(17)27-23-24-15(3)13-21(26-23)25-20-12-8-11-19(14-20)16(4)28/h7-14H,5-6H2,1-4H3,(H2,24,25,26,27)
InChIKeyZPUVGAIARZHWPM-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.60
Rot. Bonds7

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

1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112929138) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112929138
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1cccc(CC)c1Nc1nc(C)cc(Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C23H26N4O/c1-5-17-9-7-10-18(6-2)22(17)27-23-24-15(3)13-21(26-23)25-20-12-8-11-19(14-20)16(4)28/h7-14H,5-6H2,1-4H3,(H2,24,25,26,27)
InChIKeyZPUVGAIARZHWPM-UHFFFAOYSA-N
XLogP5.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
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
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877552
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
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-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112929138) is 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is CCc1cccc(CC)c1Nc1nc(C)cc(Nc2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ZPUVGAIARZHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-5-17-9-7-10-18(6-2)22(17)27-23-24-15(3)13-21(26-23)25-20-12-8-11-19(14-20)16(4)28/h7-14H,5-6H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 374.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).