3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid

C16H18N2O2S — CID 61239968

IUPAC3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1cc(SC(Cc2ccccc2)C(=O)O)ncn1
InChIInChI=1S/C16H18N2O2S/c1-11(2)13-9-15(18-10-17-13)21-14(16(19)20)8-12-6-4-3-5-7-12/h3-7,9-11,14H,8H2,1-2H3,(H,19,20)
InChIKeyGQHDYSDPLUJZOU-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.39
Rot. Bonds6

About 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid

3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid (PubChem CID 61239968) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
PubChem CID61239968
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1cc(SC(Cc2ccccc2)C(=O)O)ncn1
InChIInChI=1S/C16H18N2O2S/c1-11(2)13-9-15(18-10-17-13)21-14(16(19)20)8-12-6-4-3-5-7-12/h3-7,9-11,14H,8H2,1-2H3,(H,19,20)
InChIKeyGQHDYSDPLUJZOU-UHFFFAOYSA-N
XLogP3.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid (CID 61239968) is 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid is CC(C)c1cc(SC(Cc2ccccc2)C(=O)O)ncn1.
What is the InChIKey of 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid?
The InChIKey is GQHDYSDPLUJZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(2)13-9-15(18-10-17-13)21-14(16(19)20)8-12-6-4-3-5-7-12/h3-7,9-11,14H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid?
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 61239968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).