1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone

C20H20N4O2 — CID 22547551

IUPAC1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2N)c1
InChIInChI=1S/C20H20N4O2/c1-12-7-8-17(9-13(12)2)26-20-18(21)19(22-11-23-20)24-16-6-4-5-15(10-16)14(3)25/h4-11H,21H2,1-3H3,(H,22,23,24)
InChIKeyNYLJBHZJCNONCI-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.41
Rot. Bonds5

About 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547551) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547551
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2N)c1
InChIInChI=1S/C20H20N4O2/c1-12-7-8-17(9-13(12)2)26-20-18(21)19(22-11-23-20)24-16-6-4-5-15(10-16)14(3)25/h4-11H,21H2,1-3H3,(H,22,23,24)
InChIKeyNYLJBHZJCNONCI-UHFFFAOYSA-N
XLogP4.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]phenyl]ethanone
CID 22543595
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148973
4-N-(3,4-dimethylphenyl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546336
6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
6-(3,4-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544216
methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
CID 22544861
N'-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151802
6-(4-methoxyphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148333
4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540817

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547551) is 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is NYLJBHZJCNONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-7-8-17(9-13(12)2)26-20-18(21)19(22-11-23-20)24-16-6-4-5-15(10-16)14(3)25/h4-11H,21H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).