3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

C22H23N3O4 — CID 59179214

IUPAC3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C
InChIInChI=1S/C22H23N3O4/c1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h4-12,14-15H,13H2,1-3H3,(H,26,27)
InChIKeyQZHRMKVLXZIFPZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.31
Rot. Bonds8

About 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (PubChem CID 59179214) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
PubChem CID59179214
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C
InChIInChI=1S/C22H23N3O4/c1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h4-12,14-15H,13H2,1-3H3,(H,26,27)
InChIKeyQZHRMKVLXZIFPZ-UHFFFAOYSA-N
XLogP4.31
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (CID 59179214) is 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C.
What is the InChIKey of 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The InChIKey is QZHRMKVLXZIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h4-12,14-15H,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 59179214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).