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

C13H15N5O2 — CID 19135033

IUPACmethyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCNc1ncnc(Nc2ccccc2C(=O)OC)c1N
InChIInChI=1S/C13H15N5O2/c1-15-11-10(14)12(17-7-16-11)18-9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyUEWPOHMTZSZQIZ-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.63
Rot. Bonds4

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

methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19135033) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19135033
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCNc1ncnc(Nc2ccccc2C(=O)OC)c1N
InChIInChI=1S/C13H15N5O2/c1-15-11-10(14)12(17-7-16-11)18-9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyUEWPOHMTZSZQIZ-UHFFFAOYSA-N
XLogP1.63
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22542339
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146255
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate (CID 19135033) is methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate is CNc1ncnc(Nc2ccccc2C(=O)OC)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UEWPOHMTZSZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-15-11-10(14)12(17-7-16-11)18-9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17,18).
What are the key properties of methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 273.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).