2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C30H32ClN3O2S — CID 51346790

IUPAC2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H32ClN3O2S/c1-29(2,3)19-14-20(30(4,5)6)16-21(15-19)32-25-17-24(31)33-28(34-25)37-26(27(35)36)23-13-9-11-18-10-7-8-12-22(18)23/h7-17,26H,1-6H3,(H,35,36)(H,32,33,34)
InChIKeyVJGMLKIKOQLELQ-UHFFFAOYSA-N
MW534.13 g/mol
LogP8.54
Rot. Bonds6

About 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 51346790) has the molecular formula C30H32ClN3O2S and a molecular weight of 534.13 g/mol. Its IUPAC name is 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID51346790
Molecular FormulaC30H32ClN3O2S
Molecular Weight534.13 g/mol
Exact Mass533.19
IUPAC Name2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H32ClN3O2S/c1-29(2,3)19-14-20(30(4,5)6)16-21(15-19)32-25-17-24(31)33-28(34-25)37-26(27(35)36)23-13-9-11-18-10-7-8-12-22(18)23/h7-17,26H,1-6H3,(H,35,36)(H,32,33,34)
InChIKeyVJGMLKIKOQLELQ-UHFFFAOYSA-N
XLogP8.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.13
LogP ≤ 58.54
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-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 51346790) is 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is CC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is VJGMLKIKOQLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2S/c1-29(2,3)19-14-20(30(4,5)6)16-21(15-19)32-25-17-24(31)33-28(34-25)37-26(27(35)36)23-13-9-11-18-10-7-8-12-22(18)23/h7-17,26H,1-6H3,(H,35,36)(H,32,33,34).
What are the key properties of 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 534.13 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(3,5-ditert-butylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 51346790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).