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

C18H17N5O2 — CID 112893624

IUPACmethyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C18H17N5O2/c1-25-17(24)14-6-2-3-7-15(14)22-16-8-10-20-18(23-16)21-12-13-5-4-9-19-11-13/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyWZRLAJSESJMJHB-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.01
Rot. Bonds6

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

methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112893624) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112893624
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C18H17N5O2/c1-25-17(24)14-6-2-3-7-15(14)22-16-8-10-20-18(23-16)21-12-13-5-4-9-19-11-13/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyWZRLAJSESJMJHB-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

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Related Compounds

methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223
methyl 2-[[6-(pyridin-3-ylmethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109121184
methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
4-N-tert-butyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893591
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112893624) is methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(NCc2cccnc2)n1.
What is the InChIKey of methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WZRLAJSESJMJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-17(24)14-6-2-3-7-15(14)22-16-8-10-20-18(23-16)21-12-13-5-4-9-19-11-13/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(pyridin-3-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 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112893624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).