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

C21H22N4O2 — CID 112878488

IUPAC1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCOc1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-27-19-11-9-18(10-12-19)25-21-13-20(22-15(3)23-21)24-17-7-5-16(6-8-17)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyAULDPSHIDWDYLS-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.87
Rot. Bonds7

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

1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112878488) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112878488
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCOc1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-27-19-11-9-18(10-12-19)25-21-13-20(22-15(3)23-21)24-17-7-5-16(6-8-17)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyAULDPSHIDWDYLS-UHFFFAOYSA-N
XLogP4.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(4-ethoxyphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877881
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
N-(4-acetylphenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850552
1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112869764
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
N-(3,5-dimethylphenyl)-6-(4-ethoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112849126
6-(4-chloroanilino)-N-(4-ethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850131
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
4-N,6-N-bis(4-ethoxyphenyl)pyrimidine-2,4,6-triamine
CID 15556985
6-(difluoromethyl)-N-(4-ethoxyphenyl)-2-methylpyrimidin-4-amine
CID 154882784

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112878488) is 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is CCOc1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is AULDPSHIDWDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-27-19-11-9-18(10-12-19)25-21-13-20(22-15(3)23-21)24-17-7-5-16(6-8-17)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112878488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).