methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate

C20H19ClN4O3 — CID 19146270

IUPACmethyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N
InChIInChI=1S/C20H19ClN4O3/c1-11-8-13(9-12(2)16(11)21)28-19-17(22)18(23-10-24-19)25-15-7-5-4-6-14(15)20(26)27-3/h4-10H,22H2,1-3H3,(H,23,24,25)
InChIKeyFMJSRHXNGMKZEK-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.65
Rot. Bonds5

About methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate (PubChem CID 19146270) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate
PubChem CID19146270
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N
InChIInChI=1S/C20H19ClN4O3/c1-11-8-13(9-12(2)16(11)21)28-19-17(22)18(23-10-24-19)25-15-7-5-4-6-14(15)20(26)27-3/h4-10H,22H2,1-3H3,(H,23,24,25)
InChIKeyFMJSRHXNGMKZEK-UHFFFAOYSA-N
XLogP4.65
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544181
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144945
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144668
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
N'-[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19152184
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22542339
methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate (CID 19146270) is methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FMJSRHXNGMKZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-11-8-13(9-12(2)16(11)21)28-19-17(22)18(23-10-24-19)25-15-7-5-4-6-14(15)20(26)27-3/h4-10H,22H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).