4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid

C13H13N3O3 — CID 113442769

IUPAC4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid
SMILESCOc1cc(N(C)c2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C13H13N3O3/c1-16(11-7-12(19-2)15-8-14-11)10-5-3-9(4-6-10)13(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyGRYDZBUHNWCNCO-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.95
Rot. Bonds4

About 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid

4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid (PubChem CID 113442769) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid
PubChem CID113442769
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid
SMILESCOc1cc(N(C)c2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C13H13N3O3/c1-16(11-7-12(19-2)15-8-14-11)10-5-3-9(4-6-10)13(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyGRYDZBUHNWCNCO-UHFFFAOYSA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid?
The IUPAC name of 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid (CID 113442769) is 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid is COc1cc(N(C)c2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid?
The InChIKey is GRYDZBUHNWCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16(11-7-12(19-2)15-8-14-11)10-5-3-9(4-6-10)13(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid?
4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid is sourced from PubChem (CID 113442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).