2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C25H22ClN3O2S — CID 46885522

IUPAC2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESCC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-15(2)16-10-12-18(13-11-16)27-22-14-21(26)28-25(29-22)32-23(24(30)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,23H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyGSSLNYXQADSUHX-UHFFFAOYSA-N
MW463.99 g/mol
LogP7.07
Rot. Bonds7

About 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 46885522) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID46885522
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESCC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-15(2)16-10-12-18(13-11-16)27-22-14-21(26)28-25(29-22)32-23(24(30)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,23H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyGSSLNYXQADSUHX-UHFFFAOYSA-N
XLogP7.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 46885522) is 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is CC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is GSSLNYXQADSUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-15(2)16-10-12-18(13-11-16)27-22-14-21(26)28-25(29-22)32-23(24(30)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,23H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 463.99 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-propan-2-ylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 46885522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).