methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate

C18H17N5O3 — CID 22542700

IUPACmethyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCc3cccnc3)c2N)cc1
InChIInChI=1S/C18H17N5O3/c1-25-18(24)13-4-6-14(7-5-13)26-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H,21,22,23)
InChIKeyJAEUTQVAQBPBEM-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.64
Rot. Bonds6

About methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate

methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate (PubChem CID 22542700) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
PubChem CID22542700
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCc3cccnc3)c2N)cc1
InChIInChI=1S/C18H17N5O3/c1-25-18(24)13-4-6-14(7-5-13)26-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H,21,22,23)
InChIKeyJAEUTQVAQBPBEM-UHFFFAOYSA-N
XLogP2.64
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 22542814
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542905
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
6-N-(2-methoxyethyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542825
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
6-hydrazinyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542824
methyl 4-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]oxybenzoate
CID 22544845
methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764
methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544856
N'-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22542842
4-N-(2,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate (CID 22542700) is methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(NCc3cccnc3)c2N)cc1.
What is the InChIKey of methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate?
The InChIKey is JAEUTQVAQBPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-18(24)13-4-6-14(7-5-13)26-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate has a molecular weight of 351.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 22542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).