3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid

C20H17F2N3O4 — CID 122605515

IUPAC3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cccc(C(=O)O)c3)nc2)c1F
InChIInChI=1S/C20H17F2N3O4/c1-11-6-16(28-2)18(22)15(17(11)21)10-29-14-8-23-20(24-9-14)25-13-5-3-4-12(7-13)19(26)27/h3-9H,10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySXMYVVUXIJPWRH-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.09
Rot. Bonds7

About 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid

3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 122605515) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
PubChem CID122605515
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cccc(C(=O)O)c3)nc2)c1F
InChIInChI=1S/C20H17F2N3O4/c1-11-6-16(28-2)18(22)15(17(11)21)10-29-14-8-23-20(24-9-14)25-13-5-3-4-12(7-13)19(26)27/h3-9H,10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySXMYVVUXIJPWRH-UHFFFAOYSA-N
XLogP4.09
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 129175227
1-[5-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-one
CID 90163925
2-[5-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenoxy]ethanol
CID 90166269
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 90166148
4-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-fluorophenoxy]butanoic acid
CID 90166260
2-[6-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]indazol-1-yl]ethanol
CID 122605388
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-(6-piperidin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 122605373
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 122605507
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
CID 148541129
2-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 122605355
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]pyrimidin-2-amine
CID 122605335
2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 122605422

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid (CID 122605515) is 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid is COc1cc(C)c(F)c(COc2cnc(Nc3cccc(C(=O)O)c3)nc2)c1F.
What is the InChIKey of 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is SXMYVVUXIJPWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-11-6-16(28-2)18(22)15(17(11)21)10-29-14-8-23-20(24-9-14)25-13-5-3-4-12(7-13)19(26)27/h3-9H,10H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid?
3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 401.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 122605515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).