2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid

C21H15ClN4O2S — CID 44569242

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1
InChIInChI=1S/C21H15ClN4O2S/c22-17-12-18(24-15-8-9-16-14(11-15)7-4-10-23-16)26-21(25-17)29-19(20(27)28)13-5-2-1-3-6-13/h1-12,19H,(H,27,28)(H,24,25,26)
InChIKeyBMSBANOPNWYIHR-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid (PubChem CID 44569242) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
PubChem CID44569242
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1
InChIInChI=1S/C21H15ClN4O2S/c22-17-12-18(24-15-8-9-16-14(11-15)7-4-10-23-16)26-21(25-17)29-19(20(27)28)13-5-2-1-3-6-13/h1-12,19H,(H,27,28)(H,24,25,26)
InChIKeyBMSBANOPNWYIHR-UHFFFAOYSA-N
XLogP5.34
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid (CID 44569242) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The InChIKey is BMSBANOPNWYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-17-12-18(24-15-8-9-16-14(11-15)7-4-10-23-16)26-21(25-17)29-19(20(27)28)13-5-2-1-3-6-13/h1-12,19H,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid has a molecular weight of 422.90 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 44569242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).