2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid

C14H14ClN3O3 — CID 13413752

IUPAC2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C14H14ClN3O3/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyTVOVBUBOSFUNDL-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid (PubChem CID 13413752) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid
PubChem CID13413752
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C14H14ClN3O3/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyTVOVBUBOSFUNDL-UHFFFAOYSA-N
XLogP2.95
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pirinixic Acid
CID 5694
Aronixil
CID 170355
2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid
CID 24828806
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)propanoic acid
CID 11978565
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)-2-methylpropanoic acid
CID 11978570
3-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid
CID 155514089
3-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid
CID 155556924
[4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid ethyl ester
CID 9798569
2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid
CID 13413753
2-((4-Chloro-6-((2,3-dimethylphenyl)(methyl)amino)pyrimidin-2-yl)amino)acetic acid
CID 13413754
2-[[4-Chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]oxy]acetic acid
CID 13413762
Ethyl 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoate
CID 44569220

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid (CID 13413752) is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid is Cc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The InChIKey is TVOVBUBOSFUNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid?
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid has a molecular weight of 307.74 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetic acid is sourced from PubChem (CID 13413752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).