2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid

C15H16N2O2S — CID 64927194

IUPAC2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCC(C)c1cc(Sc2ccc(CC(=O)O)cc2)ncn1
InChIInChI=1S/C15H16N2O2S/c1-10(2)13-8-14(17-9-16-13)20-12-5-3-11(4-6-12)7-15(18)19/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyIFDYVGYXSVFPLP-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid

2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid (PubChem CID 64927194) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
PubChem CID64927194
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCC(C)c1cc(Sc2ccc(CC(=O)O)cc2)ncn1
InChIInChI=1S/C15H16N2O2S/c1-10(2)13-8-14(17-9-16-13)20-12-5-3-11(4-6-12)7-15(18)19/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyIFDYVGYXSVFPLP-UHFFFAOYSA-N
XLogP3.38
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64929366
2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid
CID 64929753
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-(4-pyridazin-3-ylsulfanylphenyl)acetic acid
CID 64927782
2-[1-[(6-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65444130
2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 66340086
2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
CID 64928769
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
CID 114786375
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid (CID 64927194) is 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid is CC(C)c1cc(Sc2ccc(CC(=O)O)cc2)ncn1.
What is the InChIKey of 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The InChIKey is IFDYVGYXSVFPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10(2)13-8-14(17-9-16-13)20-12-5-3-11(4-6-12)7-15(18)19/h3-6,8-10H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64927194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).