4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid

C14H15N3O3 — CID 66319401

IUPAC4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCOc1cc(NCCc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H15N3O3/c1-20-13-8-12(16-9-17-13)15-7-6-10-2-4-11(5-3-10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyJSQCWSHGWATLFE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.84
Rot. Bonds6

About 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid

4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid (PubChem CID 66319401) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
PubChem CID66319401
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCOc1cc(NCCc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H15N3O3/c1-20-13-8-12(16-9-17-13)15-7-6-10-2-4-11(5-3-10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyJSQCWSHGWATLFE-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol
CID 66326603
N-[2-(4-chlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327633
2-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66318514
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
CID 66320083
N-[2-(3,5-difluorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66324768
6-ethoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 66324894
6-(2-methoxyethoxy)-N-(2-phenylethyl)pyrimidin-4-amine
CID 82453669
4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]phenol
CID 66330560
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026
4-[2-(pyridin-2-ylamino)ethyl]benzoic acid
CID 82513444
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid (CID 66319401) is 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid is COc1cc(NCCc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid?
The InChIKey is JSQCWSHGWATLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-13-8-12(16-9-17-13)15-7-6-10-2-4-11(5-3-10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid?
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 66319401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).