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

C15H16ClN3O3 — CID 155514089

IUPAC3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O3/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyGKGFPRXJRJCDDW-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.34
Rot. Bonds6

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

3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid (PubChem CID 155514089) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid
PubChem CID155514089
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O3/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyGKGFPRXJRJCDDW-UHFFFAOYSA-N
XLogP3.34
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pirinixic Acid
CID 5694
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
Aronixil
CID 170355
Lodinixil
CID 3045378
3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
CID 155557691
2-[4-Chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
CID 155560868
2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid
CID 24828806
ethyl 2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetate
CID 24971272
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
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
CID 155541634

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid?
The IUPAC name of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid (CID 155514089) is 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid is Cc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C.
What is the InChIKey of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid?
The InChIKey is GKGFPRXJRJCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid?
3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid has a molecular weight of 321.76 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxypropanoic acid is sourced from PubChem (CID 155514089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).