2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid

C10H14ClN3O2S — CID 811917

IUPAC2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C10H14ClN3O2S/c1-3-14(4-2)8-5-7(11)12-10(13-8)17-6-9(15)16/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWBOYWWLLDURBKX-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.15
Rot. Bonds6

About 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 811917) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID811917
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C10H14ClN3O2S/c1-3-14(4-2)8-5-7(11)12-10(13-8)17-6-9(15)16/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWBOYWWLLDURBKX-UHFFFAOYSA-N
XLogP2.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.15
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-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid (CID 811917) is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid is CCN(CC)c1cc(Cl)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is WBOYWWLLDURBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-3-14(4-2)8-5-7(11)12-10(13-8)17-6-9(15)16/h5H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 275.76 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 811917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).