1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone

C21H20N4O2 — CID 5271605

IUPAC1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-13-12-22-21(24-19-10-6-17(7-11-19)15(3)27)25-20(13)23-18-8-4-16(5-9-18)14(2)26/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyZZRRVWBGERNCSG-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 5271605) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID5271605
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-13-12-22-21(24-19-10-6-17(7-11-19)15(3)27)25-20(13)23-18-8-4-16(5-9-18)14(2)26/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyZZRRVWBGERNCSG-UHFFFAOYSA-N
XLogP4.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 5271605) is 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ZZRRVWBGERNCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-12-22-21(24-19-10-6-17(7-11-19)15(3)27)25-20(13)23-18-8-4-16(5-9-18)14(2)26/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 360.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 5271605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).