methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate

C15H14N6O3 — CID 134112689

IUPACmethyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C15H14N6O3/c1-23-14(22)8-2-4-10(5-3-8)24-7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H4,16,17,18,20,21)
InChIKeyWAPVTTQMSIYBBO-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.95
Rot. Bonds4

About methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate

methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate (PubChem CID 134112689) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
PubChem CID134112689
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Namemethyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C15H14N6O3/c1-23-14(22)8-2-4-10(5-3-8)24-7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H4,16,17,18,20,21)
InChIKeyWAPVTTQMSIYBBO-UHFFFAOYSA-N
XLogP0.95
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
CID 14503198
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 18961817
methyl 4-[(8-hydroxyquinolin-2-yl)methoxy]benzoate
CID 139816783
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
CID 73442319
[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-hydroxybutanoate
CID 73442378
tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
CID 58847294
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate?
The IUPAC name of methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate (CID 134112689) is methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate is COC(=O)c1ccc(OCc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate?
The InChIKey is WAPVTTQMSIYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-23-14(22)8-2-4-10(5-3-8)24-7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H4,16,17,18,20,21).
What are the key properties of methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate?
methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate has a molecular weight of 326.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate is sourced from PubChem (CID 134112689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).