2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid

C16H13ClN4O2S — CID 16753430

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C16H13ClN4O2S/c1-9(15(22)23)24-16-20-13(17)8-14(21-16)19-11-4-5-12-10(7-11)3-2-6-18-12/h2-9H,1H3,(H,22,23)(H,19,20,21)
InChIKeyKADANUMXYOOTIX-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid (PubChem CID 16753430) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid
PubChem CID16753430
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C16H13ClN4O2S/c1-9(15(22)23)24-16-20-13(17)8-14(21-16)19-11-4-5-12-10(7-11)3-2-6-18-12/h2-9H,1H3,(H,22,23)(H,19,20,21)
InChIKeyKADANUMXYOOTIX-UHFFFAOYSA-N
XLogP3.99
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid (CID 16753430) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid is CC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid?
The InChIKey is KADANUMXYOOTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-9(15(22)23)24-16-20-13(17)8-14(21-16)19-11-4-5-12-10(7-11)3-2-6-18-12/h2-9H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid has a molecular weight of 360.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 16753430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).