2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid

C14H14FN3O3 — CID 95925622

IUPAC2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid
SMILESCc1nc(Nc2cccc(F)c2)nc(OCC(=O)O)c1C
InChIInChI=1S/C14H14FN3O3/c1-8-9(2)16-14(18-13(8)21-7-12(19)20)17-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySVUSALFAIFLLLB-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid

2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid (PubChem CID 95925622) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid
PubChem CID95925622
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid
SMILESCc1nc(Nc2cccc(F)c2)nc(OCC(=O)O)c1C
InChIInChI=1S/C14H14FN3O3/c1-8-9(2)16-14(18-13(8)21-7-12(19)20)17-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySVUSALFAIFLLLB-UHFFFAOYSA-N
XLogP2.44
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyacetamide
CID 2098908
N-(2-fluorophenyl)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyacetamide
CID 2098909
2-(5-Cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid
CID 14391814
N-(2,5-difluorophenyl)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyacetamide
CID 2098907
2-[4-[[4-[(2-Fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid
CID 11744221
2-(4,6-Dimethylpyrimidin-2-yl)oxy-2-(3-fluorophenoxy)acetic acid
CID 19745764
2-(4,6-Dimethylpyrimidin-2-yl)oxy-2-(2-fluorophenoxy)acetic acid
CID 19745765
2-(2,6-Difluorophenoxy)-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
CID 19745768
2-(2-Fluorophenoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxyacetic acid
CID 19875637
({6-Phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)acetic acid
CID 24885445
[2-[4-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid
CID 54036174
Methyl 1-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 58134367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid (CID 95925622) is 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid is Cc1nc(Nc2cccc(F)c2)nc(OCC(=O)O)c1C.
What is the InChIKey of 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid?
The InChIKey is SVUSALFAIFLLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-9(2)16-14(18-13(8)21-7-12(19)20)17-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid?
2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid has a molecular weight of 291.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 95925622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).