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

C15H16ClN3O3 — CID 13413753

IUPAC2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(N(C)c2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O3/c1-9-5-4-6-11(10(9)2)19(3)13-7-12(16)17-15(18-13)22-8-14(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyDKWUPTGISSPNBQ-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.98
Rot. Bonds5

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

2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid (PubChem CID 13413753) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid
PubChem CID13413753
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(N(C)c2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O3/c1-9-5-4-6-11(10(9)2)19(3)13-7-12(16)17-15(18-13)22-8-14(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyDKWUPTGISSPNBQ-UHFFFAOYSA-N
XLogP2.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid (CID 13413753) is 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid is Cc1cccc(N(C)c2cc(Cl)nc(OCC(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid?
The InChIKey is DKWUPTGISSPNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-5-4-6-11(10(9)2)19(3)13-7-12(16)17-15(18-13)22-8-14(20)21/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid?
2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid has a molecular weight of 321.76 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetic acid is sourced from PubChem (CID 13413753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).