2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C14H15N3O3S — CID 54767890

IUPAC2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-8H,1-3H3,(H,18,19)
InChIKeyPETLGSYQTANZIS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.50
Rot. Bonds5

About 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767890) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767890
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-8H,1-3H3,(H,18,19)
InChIKeyPETLGSYQTANZIS-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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Related Compounds

US10266493, Example 2PP
CID 54765489
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
CID 54583779
US10266493, Example 2M
CID 54767400
2-[4-(2-Fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
CID 70651140
3-[(4-Pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate
CID 154680051
2-(4-Pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
CID 90989694
Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfanyl}acetate
CID 123403386
2-(4-Pyridin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 123462600
Ethyl 2-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 53608489
Ethyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 56806209
Methyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 132481692
2-Fluoro-4-[(3-methylpyridin-2-yl)sulfanyl]pyrimidine
CID 164651311

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767890) is 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is PETLGSYQTANZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(2-methoxypyrimidin-5-yl)-4-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-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).