4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate

C14H14N3O2- — CID 6930992

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate
SMILESCc1cc(C)nc(N(C)c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17(3)12-6-4-11(5-7-12)13(18)19/h4-8H,1-3H3,(H,18,19)/p-1
InChIKeyCWDJNWNZJJKIBB-UHFFFAOYSA-M
MW256.28 g/mol
LogP1.22
Rot. Bonds3

About 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate

4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate (PubChem CID 6930992) has the molecular formula C14H14N3O2- and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate
PubChem CID6930992
Molecular FormulaC14H14N3O2-
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate
SMILESCc1cc(C)nc(N(C)c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17(3)12-6-4-11(5-7-12)13(18)19/h4-8H,1-3H3,(H,18,19)/p-1
InChIKeyCWDJNWNZJJKIBB-UHFFFAOYSA-M
XLogP1.22
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate (CID 6930992) is 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate is Cc1cc(C)nc(N(C)c2ccc(C(=O)[O-])cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate?
The InChIKey is CWDJNWNZJJKIBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17(3)12-6-4-11(5-7-12)13(18)19/h4-8H,1-3H3,(H,18,19)/p-1.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate?
4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate has a molecular weight of 256.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoate is sourced from PubChem (CID 6930992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).