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

C22H24N4O — CID 112903235

IUPAC1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCc1cccc(CC)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C22H24N4O/c1-4-16-7-6-8-17(5-2)21(16)25-20-13-14-23-22(26-20)24-19-11-9-18(10-12-19)15(3)27/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyPFMURUWEBFETBW-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.29
Rot. Bonds7

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

1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112903235) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112903235
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCc1cccc(CC)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C22H24N4O/c1-4-16-7-6-8-17(5-2)21(16)25-20-13-14-23-22(26-20)24-19-11-9-18(10-12-19)15(3)27/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyPFMURUWEBFETBW-UHFFFAOYSA-N
XLogP5.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
4-N-(2,6-diethylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112901770
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
N-(4-acetylphenyl)-2-(2,6-diethylanilino)pyrimidine-4-carboxamide
CID 109316255
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
1-[4-[[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112894525
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112903235) is 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CCc1cccc(CC)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is PFMURUWEBFETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-4-16-7-6-8-17(5-2)21(16)25-20-13-14-23-22(26-20)24-19-11-9-18(10-12-19)15(3)27/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 360.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112903235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).