methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate

C18H18N6O2 — CID 19147040

IUPACmethyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccn2)c1N
InChIInChI=1S/C18H18N6O2/c1-24(13-8-4-3-7-12(13)18(25)26-2)17-15(19)16(21-11-22-17)23-14-9-5-6-10-20-14/h3-11H,19H2,1-2H3,(H,20,21,22,23)
InChIKeyMWOPSEBIMCOUBL-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.75
Rot. Bonds5

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

methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19147040) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19147040
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namemethyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccn2)c1N
InChIInChI=1S/C18H18N6O2/c1-24(13-8-4-3-7-12(13)18(25)26-2)17-15(19)16(21-11-22-17)23-14-9-5-6-10-20-14/h3-11H,19H2,1-2H3,(H,20,21,22,23)
InChIKeyMWOPSEBIMCOUBL-UHFFFAOYSA-N
XLogP2.75
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
4-N,4-N-dimethyl-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19136946
4-N,6-N-dipyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146945
methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22536731
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate (CID 19147040) is methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2ccccn2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is MWOPSEBIMCOUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-24(13-8-4-3-7-12(13)18(25)26-2)17-15(19)16(21-11-22-17)23-14-9-5-6-10-20-14/h3-11H,19H2,1-2H3,(H,20,21,22,23).
What are the key properties of methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.75, 5 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-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19147040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).