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

C16H18N2O2S — CID 70651135

IUPAC2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(-c2ncncc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H18N2O2S/c1-4-11-5-7-12(8-6-11)14-13(9-17-10-18-14)21-16(2,3)15(19)20/h5-10H,4H2,1-3H3,(H,19,20)
InChIKeyHBYGJZKSKHSKRR-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.66
Rot. Bonds5

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

2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 70651135) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
PubChem CID70651135
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(-c2ncncc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H18N2O2S/c1-4-11-5-7-12(8-6-11)14-13(9-17-10-18-14)21-16(2,3)15(19)20/h5-10H,4H2,1-3H3,(H,19,20)
InChIKeyHBYGJZKSKHSKRR-UHFFFAOYSA-N
XLogP3.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2745263
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CID 16641784
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CID 54767890
CID 54767890
CID 67997085
CID 67997085
CID 390576
CID 390576
CID 452519
CID 452519
CID 59759039
CID 59759039
CID 59759374
CID 59759374
CID 59826599
CID 59826599
CID 70650363
CID 70650363
CID 70651140
CID 70651140
CID 121012013
CID 121012013

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid (CID 70651135) is 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is CCc1ccc(-c2ncncc2SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is HBYGJZKSKHSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-11-5-7-12(8-6-11)14-13(9-17-10-18-14)21-16(2,3)15(19)20/h5-10H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid?
2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)pyrimidin-5-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 70651135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).