4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

C21H21N3O4 — CID 59179003

IUPAC4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCCOc1cc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC
InChIInChI=1S/C21H21N3O4/c1-3-28-20-10-18(8-9-19(20)27-2)24(13-15-11-22-14-23-12-15)17-6-4-16(5-7-17)21(25)26/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyCGUOIKNQADYWQU-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.92
Rot. Bonds8

About 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (PubChem CID 59179003) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
PubChem CID59179003
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCCOc1cc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC
InChIInChI=1S/C21H21N3O4/c1-3-28-20-10-18(8-9-19(20)27-2)24(13-15-11-22-14-23-12-15)17-6-4-16(5-7-17)21(25)26/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyCGUOIKNQADYWQU-UHFFFAOYSA-N
XLogP3.92
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68953629
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
4-[(6-ethoxy-5-methoxy-2-pyridinyl)-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
CID 15980709
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (CID 59179003) is 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is CCOc1cc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC.
What is the InChIKey of 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The InChIKey is CGUOIKNQADYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-20-10-18(8-9-19(20)27-2)24(13-15-11-22-14-23-12-15)17-6-4-16(5-7-17)21(25)26/h4-12,14H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 59179003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).