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

C26H18ClN3O2S — CID 46885478

IUPAC2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIInChI=1S/C26H18ClN3O2S/c27-22-15-23(28-19-13-12-16-6-1-2-8-18(16)14-19)30-26(29-22)33-24(25(31)32)21-11-5-9-17-7-3-4-10-20(17)21/h1-15,24H,(H,31,32)(H,28,29,30)
InChIKeyFHLFDNGKWOUAFE-UHFFFAOYSA-N
MW471.97 g/mol
LogP7.10
Rot. Bonds6

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

2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 46885478) has the molecular formula C26H18ClN3O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID46885478
Molecular FormulaC26H18ClN3O2S
Molecular Weight471.97 g/mol
Exact Mass471.08
IUPAC Name2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIInChI=1S/C26H18ClN3O2S/c27-22-15-23(28-19-13-12-16-6-1-2-8-18(16)14-19)30-26(29-22)33-24(25(31)32)21-11-5-9-17-7-3-4-10-20(17)21/h1-15,24H,(H,31,32)(H,28,29,30)
InChIKeyFHLFDNGKWOUAFE-UHFFFAOYSA-N
XLogP7.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 57.10
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-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 46885478) is 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is FHLFDNGKWOUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S/c27-22-15-23(28-19-13-12-16-6-1-2-8-18(16)14-19)30-26(29-22)33-24(25(31)32)21-11-5-9-17-7-3-4-10-20(17)21/h1-15,24H,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 471.97 g/mol, XLogP of 7.10, 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-(naphthalen-2-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 46885478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).