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

C15H16ClN3O2S — CID 13413729

IUPAC2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O2S/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)
InChIKeyQPKAYXPTNWRYPX-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.69
Rot. Bonds5

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

2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 13413729) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID13413729
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O2S/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)
InChIKeyQPKAYXPTNWRYPX-UHFFFAOYSA-N
XLogP3.69
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.69
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]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid (CID 13413729) is 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid is Cc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is QPKAYXPTNWRYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/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]sulfanylacetic acid?
2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 337.83 g/mol, XLogP of 3.69, 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]sulfanylacetic acid is sourced from PubChem (CID 13413729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).