4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid

C20H18F2N4O4 — CID 15978880

IUPAC4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid
SMILESCCOc1nc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18F2N4O4/c1-2-29-18-16(30-20(21)22)7-8-17(25-18)26(11-13-9-23-12-24-10-13)15-5-3-14(4-6-15)19(27)28/h3-10,12,20H,2,11H2,1H3,(H,27,28)
InChIKeyPHEUKIVYGKGGGN-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.91
Rot. Bonds9

About 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid

4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid (PubChem CID 15978880) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid
PubChem CID15978880
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid
SMILESCCOc1nc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18F2N4O4/c1-2-29-18-16(30-20(21)22)7-8-17(25-18)26(11-13-9-23-12-24-10-13)15-5-3-14(4-6-15)19(27)28/h3-10,12,20H,2,11H2,1H3,(H,27,28)
InChIKeyPHEUKIVYGKGGGN-UHFFFAOYSA-N
XLogP3.91
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid (CID 15978880) is 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid is CCOc1nc(N(Cc2cncnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.
What is the InChIKey of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid?
The InChIKey is PHEUKIVYGKGGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-2-29-18-16(30-20(21)22)7-8-17(25-18)26(11-13-9-23-12-24-10-13)15-5-3-14(4-6-15)19(27)28/h3-10,12,20H,2,11H2,1H3,(H,27,28).
What are the key properties of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid?
4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid has a molecular weight of 416.38 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(pyrimidin-5-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 15978880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).