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

C18H17N5O2 — CID 112860978

IUPACmethyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCc3ccncc3)ncn2)c1
InChIInChI=1S/C18H17N5O2/c1-25-18(24)14-3-2-4-15(9-14)23-17-10-16(21-12-22-17)20-11-13-5-7-19-8-6-13/h2-10,12H,11H2,1H3,(H2,20,21,22,23)
InChIKeyXYUIHKYVWJVVPY-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.01
Rot. Bonds6

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

methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112860978) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112860978
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCc3ccncc3)ncn2)c1
InChIInChI=1S/C18H17N5O2/c1-25-18(24)14-3-2-4-15(9-14)23-17-10-16(21-12-22-17)20-11-13-5-7-19-8-6-13/h2-10,12H,11H2,1H3,(H2,20,21,22,23)
InChIKeyXYUIHKYVWJVVPY-UHFFFAOYSA-N
XLogP3.01
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-[3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860975
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112861659
N-[4-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860976
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112860978) is methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(NCc3ccncc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XYUIHKYVWJVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-18(24)14-3-2-4-15(9-14)23-17-10-16(21-12-22-17)20-11-13-5-7-19-8-6-13/h2-10,12H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 335.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).