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

C28H20ClN3O2S — CID 51346789

IUPAC2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C28H20ClN3O2S/c29-24-17-25(30-21-15-13-19(14-16-21)18-7-2-1-3-8-18)32-28(31-24)35-26(27(33)34)23-12-6-10-20-9-4-5-11-22(20)23/h1-17,26H,(H,33,34)(H,30,31,32)
InChIKeyPUUGTPGZPXFRAY-UHFFFAOYSA-N
MW498.01 g/mol
LogP7.61
Rot. Bonds7

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

2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 51346789) has the molecular formula C28H20ClN3O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID51346789
Molecular FormulaC28H20ClN3O2S
Molecular Weight498.01 g/mol
Exact Mass497.10
IUPAC Name2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C28H20ClN3O2S/c29-24-17-25(30-21-15-13-19(14-16-21)18-7-2-1-3-8-18)32-28(31-24)35-26(27(33)34)23-12-6-10-20-9-4-5-11-22(20)23/h1-17,26H,(H,33,34)(H,30,31,32)
InChIKeyPUUGTPGZPXFRAY-UHFFFAOYSA-N
XLogP7.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 57.61
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-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 51346789) is 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is PUUGTPGZPXFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O2S/c29-24-17-25(30-21-15-13-19(14-16-21)18-7-2-1-3-8-18)32-28(31-24)35-26(27(33)34)23-12-6-10-20-9-4-5-11-22(20)23/h1-17,26H,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 498.01 g/mol, XLogP of 7.61, 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-phenylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 51346789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).