1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C19H18N4O2 — CID 112866236

IUPAC1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2cc(Nc3cccc(C(C)=O)c3)ncn2)cc1
InChIInChI=1S/C19H18N4O2/c1-13(24)14-4-3-5-16(10-14)23-19-11-18(20-12-21-19)22-15-6-8-17(25-2)9-7-15/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyOLHDDVXUJNGOHF-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.18
Rot. Bonds6

About 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866236) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866236
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2cc(Nc3cccc(C(C)=O)c3)ncn2)cc1
InChIInChI=1S/C19H18N4O2/c1-13(24)14-4-3-5-16(10-14)23-19-11-18(20-12-21-19)22-15-6-8-17(25-2)9-7-15/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyOLHDDVXUJNGOHF-UHFFFAOYSA-N
XLogP4.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
N-(3-acetylphenyl)-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359259
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866236) is 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone is COc1ccc(Nc2cc(Nc3cccc(C(C)=O)c3)ncn2)cc1.
What is the InChIKey of 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is OLHDDVXUJNGOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13(24)14-4-3-5-16(10-14)23-19-11-18(20-12-21-19)22-15-6-8-17(25-2)9-7-15/h3-12H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 334.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112866236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).