2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid

C14H15N3O3S — CID 70650314

IUPAC2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2ncccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-10-5-4-6-15-11(10)9-7-16-13(20-3)17-8-9/h4-8H,1-3H3,(H,18,19)
InChIKeySQEXQXPISWGQBN-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.50
Rot. Bonds5

About 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 70650314) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID70650314
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2ncccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-10-5-4-6-15-11(10)9-7-16-13(20-3)17-8-9/h4-8H,1-3H3,(H,18,19)
InChIKeySQEXQXPISWGQBN-UHFFFAOYSA-N
XLogP2.50
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 70650314) is 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid is COc1ncc(-c2ncccc2SC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is SQEXQXPISWGQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-10-5-4-6-15-11(10)9-7-16-13(20-3)17-8-9/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 70650314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).