3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid

C14H15N3O2 — CID 2736305

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid
SMILESCc1cc(C)nc(N(C)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyRBXVYGAOARRNSJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.56
Rot. Bonds3

About 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid

3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid (PubChem CID 2736305) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid
PubChem CID2736305
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid
SMILESCc1cc(C)nc(N(C)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyRBXVYGAOARRNSJ-UHFFFAOYSA-N
XLogP2.56
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid (CID 2736305) is 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid is Cc1cc(C)nc(N(C)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid?
The InChIKey is RBXVYGAOARRNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid?
3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid is sourced from PubChem (CID 2736305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).