methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate

C13H15N5O2 — CID 19137217

IUPACmethyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N)c1N
InChIInChI=1S/C13H15N5O2/c1-18(12-10(14)11(15)16-7-17-12)9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17)
InChIKeyVMDNUHFMHYWEOG-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate

methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate (PubChem CID 19137217) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
PubChem CID19137217
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N)c1N
InChIInChI=1S/C13H15N5O2/c1-18(12-10(14)11(15)16-7-17-12)9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17)
InChIKeyVMDNUHFMHYWEOG-UHFFFAOYSA-N
XLogP1.20
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19139370
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19140056
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate (CID 19137217) is methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(N)c1N.
What is the InChIKey of methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate?
The InChIKey is VMDNUHFMHYWEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18(12-10(14)11(15)16-7-17-12)9-6-4-3-5-8(9)13(19)20-2/h3-7H,14H2,1-2H3,(H2,15,16,17).
What are the key properties of methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate?
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate has a molecular weight of 273.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate is sourced from PubChem (CID 19137217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).