methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate

C20H21N5O3 — CID 22543987

IUPACmethyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cccc(OC)c2)c1N
InChIInChI=1S/C20H21N5O3/c1-25(16-10-5-4-9-15(16)20(26)28-3)19-17(21)18(22-12-23-19)24-13-7-6-8-14(11-13)27-2/h4-12H,21H2,1-3H3,(H,22,23,24)
InChIKeyBLEHMBAGZOYLJP-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 22543987) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID22543987
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cccc(OC)c2)c1N
InChIInChI=1S/C20H21N5O3/c1-25(16-10-5-4-9-15(16)20(26)28-3)19-17(21)18(22-12-23-19)24-13-7-6-8-14(11-13)27-2/h4-12H,21H2,1-3H3,(H,22,23,24)
InChIKeyBLEHMBAGZOYLJP-UHFFFAOYSA-N
XLogP3.37
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate with MolForge

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Related Compounds

6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 22543827
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate (CID 22543987) is methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2cccc(OC)c2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is BLEHMBAGZOYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-25(16-10-5-4-9-15(16)20(26)28-3)19-17(21)18(22-12-23-19)24-13-7-6-8-14(11-13)27-2/h4-12H,21H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 22543987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).