2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid

C20H17FN4O6 — CID 118729094

IUPAC2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H17FN4O6/c21-16-9-22-20(24-13-3-7-15(8-4-13)31-11-18(28)29)25-19(16)23-12-1-5-14(6-2-12)30-10-17(26)27/h1-9H,10-11H2,(H,26,27)(H,28,29)(H2,22,23,24,25)
InChIKeyMAACPYOAIQQPFU-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.03
Rot. Bonds10

About 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid

2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid (PubChem CID 118729094) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
PubChem CID118729094
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H17FN4O6/c21-16-9-22-20(24-13-3-7-15(8-4-13)31-11-18(28)29)25-19(16)23-12-1-5-14(6-2-12)30-10-17(26)27/h1-9H,10-11H2,(H,26,27)(H,28,29)(H2,22,23,24,25)
InChIKeyMAACPYOAIQQPFU-UHFFFAOYSA-N
XLogP3.03
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid with MolForge

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Related Compounds

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
CID 68872226
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 155578495
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid (CID 118729094) is 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)O)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid?
The InChIKey is MAACPYOAIQQPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c21-16-9-22-20(24-13-3-7-15(8-4-13)31-11-18(28)29)25-19(16)23-12-1-5-14(6-2-12)30-10-17(26)27/h1-9H,10-11H2,(H,26,27)(H,28,29)(H2,22,23,24,25).
What are the key properties of 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid?
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid has a molecular weight of 428.38 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 118729094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).