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

C18H18N6O2 — CID 22542814

IUPACmethyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NCc3cccnc3)c2N)cc1
InChIInChI=1S/C18H18N6O2/c1-26-18(25)13-4-6-14(7-5-13)24-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H2,21,22,23,24)
InChIKeyWMLYVWHIWQZZLK-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.60
Rot. Bonds6

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

methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22542814) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID22542814
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namemethyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NCc3cccnc3)c2N)cc1
InChIInChI=1S/C18H18N6O2/c1-26-18(25)13-4-6-14(7-5-13)24-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H2,21,22,23,24)
InChIKeyWMLYVWHIWQZZLK-UHFFFAOYSA-N
XLogP2.60
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 22542814) is methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(NCc3cccnc3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WMLYVWHIWQZZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-26-18(25)13-4-6-14(7-5-13)24-17-15(19)16(22-11-23-17)21-10-12-3-2-8-20-9-12/h2-9,11H,10,19H2,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 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]amino]benzoate is sourced from PubChem (CID 22542814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).