1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C20H18N4O2 — CID 112866665

IUPAC1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O2/c1-13(25)15-3-7-17(8-4-15)23-19-11-20(22-12-21-19)24-18-9-5-16(6-10-18)14(2)26/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyFTJURIQUPQZIHC-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866665) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866665
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O2/c1-13(25)15-3-7-17(8-4-15)23-19-11-20(22-12-21-19)24-18-9-5-16(6-10-18)14(2)26/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyFTJURIQUPQZIHC-UHFFFAOYSA-N
XLogP4.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866563
1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
CID 115028223
1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865488
1-[4-[[6-(dipropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864526
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866665) is 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is FTJURIQUPQZIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13(25)15-3-7-17(8-4-15)23-19-11-20(22-12-21-19)24-18-9-5-16(6-10-18)14(2)26/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112866665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).