methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate

C14H15N3O2 — CID 62760608

IUPACmethyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccncn1
InChIInChI=1S/C14H15N3O2/c1-10-3-4-13(12(7-10)14(18)19-2)16-8-11-5-6-15-9-17-11/h3-7,9,16H,8H2,1-2H3
InChIKeyFGFWPHUMUDFRKW-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.18
Rot. Bonds4

About methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate

methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 62760608) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID62760608
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccncn1
InChIInChI=1S/C14H15N3O2/c1-10-3-4-13(12(7-10)14(18)19-2)16-8-11-5-6-15-9-17-11/h3-7,9,16H,8H2,1-2H3
InChIKeyFGFWPHUMUDFRKW-UHFFFAOYSA-N
XLogP2.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate (CID 62760608) is methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate is COC(=O)c1cc(C)ccc1NCc1ccncn1.
What is the InChIKey of methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is FGFWPHUMUDFRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-3-4-13(12(7-10)14(18)19-2)16-8-11-5-6-15-9-17-11/h3-7,9,16H,8H2,1-2H3.
What are the key properties of methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate?
methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 62760608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).