2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid

C12H11FN4O2S — CID 70651140

IUPAC2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cnc(F)nc1)C(=O)O
InChIInChI=1S/C12H11FN4O2S/c1-12(2,10(18)19)20-8-5-14-6-17-9(8)7-3-15-11(13)16-4-7/h3-6H,1-2H3,(H,18,19)
InChIKeyPARCWYZQLIFRSO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid

2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 70651140) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
PubChem CID70651140
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cnc(F)nc1)C(=O)O
InChIInChI=1S/C12H11FN4O2S/c1-12(2,10(18)19)20-8-5-14-6-17-9(8)7-3-15-11(13)16-4-7/h3-6H,1-2H3,(H,18,19)
InChIKeyPARCWYZQLIFRSO-UHFFFAOYSA-N
XLogP2.03
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10266493, Example 2HH
CID 54767890
2-[[2-(2-Methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 70650314
2-Methyl-2-[(3-pyrimidin-5-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 70650895
2-[[4-(2-Methoxypyrimidin-5-yl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 70651073
2-Methyl-2-(4-phenylpyrimidin-5-yl)sulfanylpropanoic acid
CID 70651130
2-Methyl-2-(4-pyridin-4-ylpyrimidin-5-yl)sulfanylpropanoic acid
CID 70651132
2-Methyl-2-(4-pyridin-3-ylpyrimidin-5-yl)sulfanylpropanoic acid
CID 70651133
2-[4-(4-Ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
CID 70651135
2-Methyl-2-(4-pyridin-2-ylpyrimidin-5-yl)sulfanylpropanoic acid
CID 70651137
2-Methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid
CID 70651138
2-Methyl-2-(5-pyridin-4-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 70651148
2-Methyl-2-(5-pyridin-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 70651154

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (CID 70651140) is 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1cncnc1-c1cnc(F)nc1)C(=O)O.
What is the InChIKey of 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is PARCWYZQLIFRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-12(2,10(18)19)20-8-5-14-6-17-9(8)7-3-15-11(13)16-4-7/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoropyrimidin-5-yl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 70651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).