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

C19H19ClN4O2S — CID 16753426

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C19H19ClN4O2S/c1-2-3-6-15(18(25)26)27-19-23-16(20)11-17(24-19)22-13-7-8-14-12(10-13)5-4-9-21-14/h4-5,7-11,15H,2-3,6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyNTRIATJKIWCACK-UHFFFAOYSA-N
MW402.91 g/mol
LogP5.16
Rot. Bonds8

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

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 16753426) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID16753426
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C19H19ClN4O2S/c1-2-3-6-15(18(25)26)27-19-23-16(20)11-17(24-19)22-13-7-8-14-12(10-13)5-4-9-21-14/h4-5,7-11,15H,2-3,6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyNTRIATJKIWCACK-UHFFFAOYSA-N
XLogP5.16
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.91
LogP ≤ 55.16
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]sulfanylhexanoic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid (CID 16753426) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is NTRIATJKIWCACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-2-3-6-15(18(25)26)27-19-23-16(20)11-17(24-19)22-13-7-8-14-12(10-13)5-4-9-21-14/h4-5,7-11,15H,2-3,6H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 402.91 g/mol, XLogP of 5.16, 8 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]sulfanylhexanoic acid is sourced from PubChem (CID 16753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).