1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112865488

IUPAC1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1cccc(C)c1Nc1cc(Nc2ccc(C(C)=O)cc2)ncn1
InChIInChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)21(16)25-20-12-19(22-13-23-20)24-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyQYBCRAPERPOITJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.04
Rot. Bonds6

About 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112865488) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112865488
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1cccc(C)c1Nc1cc(Nc2ccc(C(C)=O)cc2)ncn1
InChIInChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)21(16)25-20-12-19(22-13-23-20)24-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyQYBCRAPERPOITJ-UHFFFAOYSA-N
XLogP5.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylanilino)-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 109177005
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
6-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109357545
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
N-(4-acetylphenyl)-6-(2-ethyl-6-methylanilino)pyridazine-3-carboxamide
CID 109128126
6-(2-ethyl-6-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355812
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235
N-cyclopropyl-6-(2-ethyl-6-methylanilino)pyrimidine-4-carboxamide
CID 109339321
6-(2-ethyl-6-methylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340481
1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112865488) is 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CCc1cccc(C)c1Nc1cc(Nc2ccc(C(C)=O)cc2)ncn1.
What is the InChIKey of 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is QYBCRAPERPOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)21(16)25-20-12-19(22-13-23-20)24-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112865488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).