2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid

C18H20N4O2S — CID 70650369

IUPAC2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCN(C)c1cc(-c2ncncc2SC(C)(C)C(=O)O)c2cc[nH]c2c1
InChIInChI=1S/C18H20N4O2S/c1-18(2,17(23)24)25-15-9-19-10-21-16(15)13-7-11(22(3)4)8-14-12(13)5-6-20-14/h5-10,20H,1-4H3,(H,23,24)
InChIKeyRKDIVAVNQMLVGN-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.65
Rot. Bonds5

About 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid

2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 70650369) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
PubChem CID70650369
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCN(C)c1cc(-c2ncncc2SC(C)(C)C(=O)O)c2cc[nH]c2c1
InChIInChI=1S/C18H20N4O2S/c1-18(2,17(23)24)25-15-9-19-10-21-16(15)13-7-11(22(3)4)8-14-12(13)5-6-20-14/h5-10,20H,1-4H3,(H,23,24)
InChIKeyRKDIVAVNQMLVGN-UHFFFAOYSA-N
XLogP3.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (CID 70650369) is 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is CN(C)c1cc(-c2ncncc2SC(C)(C)C(=O)O)c2cc[nH]c2c1.
What is the InChIKey of 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is RKDIVAVNQMLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-18(2,17(23)24)25-15-9-19-10-21-16(15)13-7-11(22(3)4)8-14-12(13)5-6-20-14/h5-10,20H,1-4H3,(H,23,24).
What are the key properties of 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(dimethylamino)-1H-indol-4-yl]pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 70650369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).