1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone

C20H20N4O3 — CID 53214686

IUPAC1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(-c2nc(N)cc(Nc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C20H20N4O3/c1-12(25)13-5-4-6-15(9-13)22-19-11-18(21)23-20(24-19)14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H3,21,22,23,24)
InChIKeyMIOFBHYWUSQYKY-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 53214686) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID53214686
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(-c2nc(N)cc(Nc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C20H20N4O3/c1-12(25)13-5-4-6-15(9-13)22-19-11-18(21)23-20(24-19)14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H3,21,22,23,24)
InChIKeyMIOFBHYWUSQYKY-UHFFFAOYSA-N
XLogP3.69
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 53214673
2-(3,4-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 53214669
4-N-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 53214677
2-(3,4-dimethoxyphenyl)-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 53214670
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-(3-acetylphenyl)-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359259
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
N-(3-acetylphenyl)-4-(3,4-dimethoxyanilino)pyridine-2-carboxamide
CID 109222033
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 4224537

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone (CID 53214686) is 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone is COc1ccc(-c2nc(N)cc(Nc3cccc(C(C)=O)c3)n2)cc1OC.
What is the InChIKey of 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is MIOFBHYWUSQYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12(25)13-5-4-6-15(9-13)22-19-11-18(21)23-20(24-19)14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H3,21,22,23,24).
What are the key properties of 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 364.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 53214686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).