methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate

C20H21N5O3 — CID 22541916

IUPACmethyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cc(C)ccc3OC)c2N)cc1
InChIInChI=1S/C20H21N5O3/c1-12-4-9-16(27-2)15(10-12)25-19-17(21)18(22-11-23-19)24-14-7-5-13(6-8-14)20(26)28-3/h4-11H,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyIMYNRAYRALVQOB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22541916) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22541916
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cc(C)ccc3OC)c2N)cc1
InChIInChI=1S/C20H21N5O3/c1-12-4-9-16(27-2)15(10-12)25-19-17(21)18(22-11-23-19)24-14-7-5-13(6-8-14)20(26)28-3/h4-11H,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyIMYNRAYRALVQOB-UHFFFAOYSA-N
XLogP3.65
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(2-methoxy-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541980
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092
methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144895
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
6-N-(2,3-dimethylphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541866
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 22541916) is methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3cc(C)ccc3OC)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IMYNRAYRALVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-4-9-16(27-2)15(10-12)25-19-17(21)18(22-11-23-19)24-14-7-5-13(6-8-14)20(26)28-3/h4-11H,21H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22541916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).