methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate

C18H17N5O2 — CID 112893770

IUPACmethyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(NCc3ccncc3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-25-17(24)14-3-2-4-15(11-14)22-18-20-10-7-16(23-18)21-12-13-5-8-19-9-6-13/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyDPUNXLABZHVZEK-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.01
Rot. Bonds6

About methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112893770) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112893770
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(NCc3ccncc3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-25-17(24)14-3-2-4-15(11-14)22-18-20-10-7-16(23-18)21-12-13-5-8-19-9-6-13/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyDPUNXLABZHVZEK-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-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate (CID 112893770) is methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(NCc3ccncc3)n2)c1.
What is the InChIKey of methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is DPUNXLABZHVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-17(24)14-3-2-4-15(11-14)22-18-20-10-7-16(23-18)21-12-13-5-8-19-9-6-13/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-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-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112893770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).