2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid

C22H25ClN4O2S — CID 16753431

IUPAC2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyGFVINPFCXHFGPG-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.81
Rot. Bonds11

About 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 16753431) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID16753431
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyGFVINPFCXHFGPG-UHFFFAOYSA-N
XLogP5.81
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid (CID 16753431) is 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is GFVINPFCXHFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 444.99 g/mol, XLogP of 5.81, 11 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-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 16753431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).