2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid

C19H17N3O2S — CID 123462880

IUPAC2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1ccnc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H17N3O2S/c1-19(2,18(23)24)25-16-11-20-12-22-17(16)14-8-9-21-15(10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)
InChIKeyJPFQHICRMBKVNZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.16
Rot. Bonds5

About 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid

2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid (PubChem CID 123462880) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid
PubChem CID123462880
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1ccnc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H17N3O2S/c1-19(2,18(23)24)25-16-11-20-12-22-17(16)14-8-9-21-15(10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)
InChIKeyJPFQHICRMBKVNZ-UHFFFAOYSA-N
XLogP4.16
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid (CID 123462880) is 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid is CC(C)(Sc1cncnc1-c1ccnc(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid?
The InChIKey is JPFQHICRMBKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-19(2,18(23)24)25-16-11-20-12-22-17(16)14-8-9-21-15(10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24).
What are the key properties of 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid?
2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-phenyl-4-pyridinyl)pyrimidin-5-yl]sulfanylpropanoic acid is sourced from PubChem (CID 123462880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).