4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid

C14H15N3O3 — CID 115974005

IUPAC4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCCOc1ccnc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O3/c1-2-20-12-7-8-15-14(17-12)16-9-10-3-5-11(6-4-10)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyCVEPIXHULHDNNP-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.19
Rot. Bonds6

About 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid

4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 115974005) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID115974005
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCCOc1ccnc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O3/c1-2-20-12-7-8-15-14(17-12)16-9-10-3-5-11(6-4-10)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyCVEPIXHULHDNNP-UHFFFAOYSA-N
XLogP2.19
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid (CID 115974005) is 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid is CCOc1ccnc(NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is CVEPIXHULHDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-12-7-8-15-14(17-12)16-9-10-3-5-11(6-4-10)13(18)19/h3-8H,2,9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid?
4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 115974005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).